(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane

C129H109ClF10N10O10 — CID 161442930

IUPAC(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
SMILESC.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccc(C)cc3c3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/2C26H21F3N2O2.C26H23FN2O2.C25H21ClN2O2.C25H19F3N2O2.CH4/c2*1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)31(23)15-25(2,33)24(32)14-17-9-10-21(30-3)20(13-17)26(27,28)29;1-16-5-9-23-20(11-16)21-14-19(27)7-10-24(21)29(23)15-26(3,31)25(30)13-18-6-8-22(28-4)17(2)12-18;1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17;1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30;/h2*4-13,33H,14-15H2,1-2H3;5-12,14,31H,13,15H2,1-3H3;4-13,30H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3;1H4/t2*25-;26-;25-;24-;/m00000./s1
InChIKeyVZNDYAULLKEULG-UDXMQZSMSA-N
MW2184.78 g/mol
LogP30.57
Rot. Bonds25

About (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane (PubChem CID 161442930) has the molecular formula C129H109ClF10N10O10 and a molecular weight of 2184.78 g/mol. Its IUPAC name is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane.

Molecular Properties

Compound Name(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
PubChem CID161442930
Molecular FormulaC129H109ClF10N10O10
Molecular Weight2184.78 g/mol
Exact Mass2182.79
IUPAC Name(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
SMILESC.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccc(C)cc3c3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/2C26H21F3N2O2.C26H23FN2O2.C25H21ClN2O2.C25H19F3N2O2.CH4/c2*1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)31(23)15-25(2,33)24(32)14-17-9-10-21(30-3)20(13-17)26(27,28)29;1-16-5-9-23-20(11-16)21-14-19(27)7-10-24(21)29(23)15-26(3,31)25(30)13-18-6-8-22(28-4)17(2)12-18;1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17;1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30;/h2*4-13,33H,14-15H2,1-2H3;5-12,14,31H,13,15H2,1-3H3;4-13,30H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3;1H4/t2*25-;26-;25-;24-;/m00000./s1
InChIKeyVZNDYAULLKEULG-UDXMQZSMSA-N
XLogP30.57
TPSA232.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002184.78
LogP ≤ 530.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane with MolForge

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Related Compounds

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)
CID 158783441
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one
CID 158467360
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;bis((3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one
CID 159493291
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;methane
CID 159760369
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 159897645
(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 157103259
(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
CID 157464162
(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 160955764
(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one
CID 159835208

Frequently Asked Questions

What is the IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?
The IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane (CID 161442930) is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane.
What is the SMILES notation for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?
The canonical SMILES for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane is C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccc(C)cc3c3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?
The InChIKey is VZNDYAULLKEULG-UDXMQZSMSA-N. The full InChI is InChI=1S/2C26H21F3N2O2.C26H23FN2O2.C25H21ClN2O2.C25H19F3N2O2.CH4/c2*1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)31(23)15-25(2,33)24(32)14-17-9-10-21(30-3)20(13-17)26(27,28)29;1-16-5-9-23-20(11-16)21-14-19(27)7-10-24(21)29(23)15-26(3,31)25(30)13-18-6-8-22(28-4)17(2)12-18;1-16-8-11-23-19(12-16)18-6-4-5-7-22(18)28(23)15-25(2,30)24(29)14-17-9-10-21(27-3)20(26)13-17;1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30;/h2*4-13,33H,14-15H2,1-2H3;5-12,14,31H,13,15H2,1-3H3;4-13,30H,14-15H2,1-2H3;3-13,32H,14-15H2,1H3;1H4/t2*25-;26-;25-;24-;/m00000./s1.
What are the key properties of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane?
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane has a molecular weight of 2184.78 g/mol, XLogP of 30.57, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane is sourced from PubChem (CID 161442930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).