(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one

C21H18F3N5O2 — CID 160896701

IUPAC(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one
SMILES[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(C)cc3)nn2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-13-4-6-15(7-5-13)17-11-29(28-27-17)12-20(2,31)18(30)9-14-8-16(21(22,23)24)19(25-3)26-10-14/h4-8,10-11,31H,9,12H2,1-2H3/t20-/m0/s1
InChIKeyQUWSJBSGNZGDAC-FQEVSTJZSA-N
MW429.40 g/mol
LogP3.78
Rot. Bonds6

About (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one

(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one (PubChem CID 160896701) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one
PubChem CID160896701
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one
SMILES[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(C)cc3)nn2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-13-4-6-15(7-5-13)17-11-29(28-27-17)12-20(2,31)18(30)9-14-8-16(21(22,23)24)19(25-3)26-10-14/h4-8,10-11,31H,9,12H2,1-2H3/t20-/m0/s1
InChIKeyQUWSJBSGNZGDAC-FQEVSTJZSA-N
XLogP3.78
TPSA85.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307666
(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
3-bromo-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;2-bromo-2-methylpropanoic acid;4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;6-isocyano-5-(trifluoromethyl)pyridin-3-amine
CID 159483322
(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)-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-(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-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)
CID 159873496
1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one
CID 160974575
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one (CID 160896701) is (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one is [C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(C)cc3)nn2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one?
The InChIKey is QUWSJBSGNZGDAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-13-4-6-15(7-5-13)17-11-29(28-27-17)12-20(2,31)18(30)9-14-8-16(21(22,23)24)19(25-3)26-10-14/h4-8,10-11,31H,9,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one?
(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one has a molecular weight of 429.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-one is sourced from PubChem (CID 160896701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).