[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone

C29H34ClF2N5O — CID 70692197

IUPAC[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3C[C@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C29H34ClF2N5O/c1-17-13-21(6-8-26(17)30)37-28(33-18(2)34-37)19-9-11-36(12-10-19)29(38)25-16-22(35(3)4)15-24(25)23-7-5-20(31)14-27(23)32/h5-8,13-14,19,22,24-25H,9-12,15-16H2,1-4H3/t22-,24+,25-/m1/s1
InChIKeyLFJIXCYCPAPDRN-PZUNEJSGSA-N
MW542.07 g/mol
LogP5.65
Rot. Bonds5

About [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone

[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone (PubChem CID 70692197) has the molecular formula C29H34ClF2N5O and a molecular weight of 542.07 g/mol. Its IUPAC name is [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone.

Molecular Properties

Compound Name[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
PubChem CID70692197
Molecular FormulaC29H34ClF2N5O
Molecular Weight542.07 g/mol
Exact Mass541.24
IUPAC Name[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3C[C@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C29H34ClF2N5O/c1-17-13-21(6-8-26(17)30)37-28(33-18(2)34-37)19-9-11-36(12-10-19)29(38)25-16-22(35(3)4)15-24(25)23-7-5-20(31)14-27(23)32/h5-8,13-14,19,22,24-25H,9-12,15-16H2,1-4H3/t22-,24+,25-/m1/s1
InChIKeyLFJIXCYCPAPDRN-PZUNEJSGSA-N
XLogP5.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone?
The IUPAC name of [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone (CID 70692197) is [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone.
What is the SMILES notation for [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone?
The canonical SMILES for [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone is Cc1nc(C2CCN(C(=O)[C@@H]3C[C@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1.
What is the InChIKey of [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone?
The InChIKey is LFJIXCYCPAPDRN-PZUNEJSGSA-N. The full InChI is InChI=1S/C29H34ClF2N5O/c1-17-13-21(6-8-26(17)30)37-28(33-18(2)34-37)19-9-11-36(12-10-19)29(38)25-16-22(35(3)4)15-24(25)23-7-5-20(31)14-27(23)32/h5-8,13-14,19,22,24-25H,9-12,15-16H2,1-4H3/t22-,24+,25-/m1/s1.
What are the key properties of [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone?
[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone has a molecular weight of 542.07 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone is sourced from PubChem (CID 70692197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).