(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile

C18H16F3N7O — CID 118324659

IUPAC(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(C[C@H](O)CC#N)nn2)c1
InChIInChI=1S/C18H16F3N7O/c1-11-6-12(15-10-28(27-26-15)9-14(29)2-4-22)8-13(7-11)24-17-23-5-3-16(25-17)18(19,20)21/h3,5-8,10,14,29H,2,9H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyNFMCOOHQGWATNK-CQSZACIVSA-N
MW403.37 g/mol
LogP3.08
Rot. Bonds6

About (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile (PubChem CID 118324659) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
PubChem CID118324659
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(C[C@H](O)CC#N)nn2)c1
InChIInChI=1S/C18H16F3N7O/c1-11-6-12(15-10-28(27-26-15)9-14(29)2-4-22)8-13(7-11)24-17-23-5-3-16(25-17)18(19,20)21/h3,5-8,10,14,29H,2,9H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyNFMCOOHQGWATNK-CQSZACIVSA-N
XLogP3.08
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
CID 118324632
(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
CID 118324587
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
CID 118324470
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 118208617
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol
CID 141308903
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile?
The IUPAC name of (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile (CID 118324659) is (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile.
What is the SMILES notation for (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile?
The canonical SMILES for (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(C[C@H](O)CC#N)nn2)c1.
What is the InChIKey of (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile?
The InChIKey is NFMCOOHQGWATNK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-11-6-12(15-10-28(27-26-15)9-14(29)2-4-22)8-13(7-11)24-17-23-5-3-16(25-17)18(19,20)21/h3,5-8,10,14,29H,2,9H2,1H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile?
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile has a molecular weight of 403.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile is sourced from PubChem (CID 118324659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).