[(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate

C33H33ClF7N5O3 — CID 140609250

About [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 140609250) has the molecular formula C33H33ClF7N5O3 and a molecular weight of 716.10 g/mol. Its IUPAC name is [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 140609250
• Molecular Formula: C33H33ClF7N5O3
• Molecular Weight: 716.10 g/mol
• Exact Mass: 715.22
• IUPAC Name: [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(-n2nc(C3CCN(C(=O)[C@@]4(OC(=O)C(F)(F)F)C[C@H](N5CCC(F)(F)C5)C[C@@H]4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl
• InChI: InChI=1S/C33H33ClF7N5O3/c1-18-13-22(4-6-26(18)34)46-19(2)42-28(43-46)20-7-10-44(11-8-20)29(47)32(49-30(48)33(39,40)41)16-23(45-12-9-31(37,38)17-45)15-25(32)24-5-3-21(35)14-27(24)36/h3-6,13-14,20,23,25H,7-12,15-17H2,1-2H3/t23-,25-,32-/m1/s1
• InChIKey: GFOHOCAWRCFOFS-FIGFEWNMSA-N
• XLogP: 6.65
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.10
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate (CID 140609250) is [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate is Cc1cc(-n2nc(C3CCN(C(=O)[C@@]4(OC(=O)C(F)(F)F)C[C@H](N5CCC(F)(F)C5)C[C@@H]4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl.

What is the InChIKey of [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is GFOHOCAWRCFOFS-FIGFEWNMSA-N. The full InChI is InChI=1S/C33H33ClF7N5O3/c1-18-13-22(4-6-26(18)34)46-19(2)42-28(43-46)20-7-10-44(11-8-20)29(47)32(49-30(48)33(39,40)41)16-23(45-12-9-31(37,38)17-45)15-25(32)24-5-3-21(35)14-27(24)36/h3-6,13-14,20,23,25H,7-12,15-17H2,1-2H3/t23-,25-,32-/m1/s1.

What are the key properties of [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

[(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 716.10 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-1-[4-[1-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2-(2,4-difluorophenyl)-4-(3,3-difluoropyrrolidin-1-yl)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).