(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one

C21H17F4N3O2 — CID 157184735

IUPAC(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)C(C)n2cnc3c(F)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2/c1-12(28-11-27-19-15(22)5-4-6-17(19)28)20(2,30)18(29)10-13-7-8-16(26-3)14(9-13)21(23,24)25/h4-9,11-12,30H,10H2,1-2H3/t12?,20-/m0/s1
InChIKeyQJOITYBRTPRLAU-UDRWWJRQSA-N
MW419.38 g/mol
LogP4.87
Rot. Bonds5

About (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one

(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one (PubChem CID 157184735) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
PubChem CID157184735
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)C(C)n2cnc3c(F)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2/c1-12(28-11-27-19-15(22)5-4-6-17(19)28)20(2,30)18(29)10-13-7-8-16(26-3)14(9-13)21(23,24)25/h4-9,11-12,30H,10H2,1-2H3/t12?,20-/m0/s1
InChIKeyQJOITYBRTPRLAU-UDRWWJRQSA-N
XLogP4.87
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one
CID 160974575
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
(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)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole
CID 160957046
(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133974
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307666
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
CID 161247767
(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
4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
CID 158286776
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 159802412

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?
The IUPAC name of (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one (CID 157184735) is (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one.
What is the SMILES notation for (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?
The canonical SMILES for (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)C(C)n2cnc3c(F)cccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?
The InChIKey is QJOITYBRTPRLAU-UDRWWJRQSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12(28-11-27-19-15(22)5-4-6-17(19)28)20(2,30)18(29)10-13-7-8-16(26-3)14(9-13)21(23,24)25/h4-9,11-12,30H,10H2,1-2H3/t12?,20-/m0/s1.
What are the key properties of (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?
(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one has a molecular weight of 419.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one is sourced from PubChem (CID 157184735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).