[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C29H35F2N5O — CID 70687722

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 70687722) has the molecular formula C29H35F2N5O and a molecular weight of 507.63 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• PubChem CID: 70687722
• Molecular Formula: C29H35F2N5O
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.28
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• SMILES: Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C29H35F2N5O/c1-19-32-27(36(33-19)22-8-6-5-7-9-22)20-12-14-34(15-13-20)28(37)25-18-35(29(2,3)4)17-24(25)23-11-10-21(30)16-26(23)31/h5-11,16,20,24-25H,12-15,17-18H2,1-4H3/t24-,25+/m0/s1
• InChIKey: HZQAUGPSUMNSMF-LOSJGSFVSA-N
• XLogP: 5.07
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 70687722) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccccc2)n1.

What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The InChIKey is HZQAUGPSUMNSMF-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H35F2N5O/c1-19-32-27(36(33-19)22-8-6-5-7-9-22)20-12-14-34(15-13-20)28(37)25-18-35(29(2,3)4)17-24(25)23-11-10-21(30)16-26(23)31/h5-11,16,20,24-25H,12-15,17-18H2,1-4H3/t24-,25+/m0/s1.

What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 507.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 70687722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).