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

C30H37F2N5O — CID 70693969

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

[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (PubChem CID 70693969) has the molecular formula C30H37F2N5O and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
• PubChem CID: 70693969
• Molecular Formula: C30H37F2N5O
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
• SMILES: Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(Cc2ccccc2)n1
• InChI: InChI=1S/C30H37F2N5O/c1-20-33-28(37(34-20)17-21-8-6-5-7-9-21)22-12-14-35(15-13-22)29(38)26-19-36(30(2,3)4)18-25(26)24-11-10-23(31)16-27(24)32/h5-11,16,22,25-26H,12-15,17-19H2,1-4H3/t25-,26+/m0/s1
• InChIKey: RRCOLRWNEODLST-IZZNHLLZSA-N
• XLogP: 5.13
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (CID 70693969) is [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

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

The canonical SMILES for [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(Cc2ccccc2)n1.

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

The InChIKey is RRCOLRWNEODLST-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H37F2N5O/c1-20-33-28(37(34-20)17-21-8-6-5-7-9-21)22-12-14-35(15-13-22)29(38)26-19-36(30(2,3)4)18-25(26)24-11-10-23(31)16-27(24)32/h5-11,16,22,25-26H,12-15,17-19H2,1-4H3/t25-,26+/m0/s1.

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

[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 521.66 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 70693969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).