5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C20H19ClF3N7O — CID 118308285

IUPAC5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H19ClF3N7O/c1-19(30-17-11-25-16(10-26-17)20(22,23)24)6-2-3-15(19)29-18(32)13-9-12(21)4-5-14(13)31-27-7-8-28-31/h4-5,7-11,15H,2-3,6H2,1H3,(H,26,30)(H,29,32)/t15-,19-/m0/s1
InChIKeyWFGSTTYRNIKJJI-KXBFYZLASA-N
MW465.87 g/mol
LogP3.88
Rot. Bonds5

About 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 118308285) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID118308285
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H19ClF3N7O/c1-19(30-17-11-25-16(10-26-17)20(22,23)24)6-2-3-15(19)29-18(32)13-9-12(21)4-5-14(13)31-27-7-8-28-31/h4-5,7-11,15H,2-3,6H2,1H3,(H,26,30)(H,29,32)/t15-,19-/m0/s1
InChIKeyWFGSTTYRNIKJJI-KXBFYZLASA-N
XLogP3.88
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308152
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10298587
N-[4-Chloro-2-methyl-6-[[(1-methylethyl)amino]carbonyl]-phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 11228424
N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 11511169
3-chloro-N-[4-chloro-2-methyl-6-[[(1-methylethyl)amino]-carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide
CID 23154316
[5-chloro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271116
(2-(2H-1,2,3-triazol-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90411838
[2-[(5-Chloro-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412351
(2-(2H-1,2,3-triazol-2-yl)phenyl)(2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90413591
US9896452, Ex. A92
CID 117727654
(5-Chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyrimidin-2-yl)amino)methyl)piperidin-1-yl)methanone
CID 117727673
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 81689708

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 118308285) is 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is WFGSTTYRNIKJJI-KXBFYZLASA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c1-19(30-17-11-25-16(10-26-17)20(22,23)24)6-2-3-15(19)29-18(32)13-9-12(21)4-5-14(13)31-27-7-8-28-31/h4-5,7-11,15H,2-3,6H2,1H3,(H,26,30)(H,29,32)/t15-,19-/m0/s1.
What are the key properties of 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 465.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118308285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).