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

C20H20F3N7O — CID 118308340

IUPAC5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H20F3N7O/c1-12-5-6-17(30-26-7-8-27-30)14(9-12)18(31)28-15-3-2-4-16(15)29-19-24-10-13(11-25-19)20(21,22)23/h5-11,15-16H,2-4H2,1H3,(H,28,31)(H,24,25,29)/t15-,16-/m0/s1
InChIKeyJDBTURUQQZGBCW-HOTGVXAUSA-N
MW431.42 g/mol
LogP3.15
Rot. Bonds5

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

5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide (PubChem CID 118308340) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
PubChem CID118308340
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H20F3N7O/c1-12-5-6-17(30-26-7-8-27-30)14(9-12)18(31)28-15-3-2-4-16(15)29-19-24-10-13(11-25-19)20(21,22)23/h5-11,15-16H,2-4H2,1H3,(H,28,31)(H,24,25,29)/t15-,16-/m0/s1
InChIKeyJDBTURUQQZGBCW-HOTGVXAUSA-N
XLogP3.15
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548238
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308114
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11552773
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 24808514
(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quinazolin-2-yl)-1,4-diazepan-1-yl)methanone
CID 24882716
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964940
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965287
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The IUPAC name of 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide (CID 118308340) is 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide.
What is the SMILES notation for 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The canonical SMILES for 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide is Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The InChIKey is JDBTURUQQZGBCW-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-12-5-6-17(30-26-7-8-27-30)14(9-12)18(31)28-15-3-2-4-16(15)29-19-24-10-13(11-25-19)20(21,22)23/h5-11,15-16H,2-4H2,1H3,(H,28,31)(H,24,25,29)/t15-,16-/m0/s1.
What are the key properties of 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide has a molecular weight of 431.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(triazol-2-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 118308340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).