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

C29H33F4N5O — CID 70689768

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C29H33F4N5O/c1-17-34-27(38(35-17)20-6-8-24(31)26(33)14-20)18-9-11-36(12-10-18)28(39)23-16-37(29(2,3)4)15-22(23)21-7-5-19(30)13-25(21)32/h5-8,13-14,18,22-23H,9-12,15-16H2,1-4H3/t22-,23+/m0/s1
InChIKeyFDHSURWKOPVKQI-XZOQPEGZSA-N
MW543.61 g/mol
LogP5.35
Rot. Bonds4

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70689768) has the molecular formula C29H33F4N5O and a molecular weight of 543.61 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-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-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID70689768
Molecular FormulaC29H33F4N5O
Molecular Weight543.61 g/mol
Exact Mass543.26
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C29H33F4N5O/c1-17-34-27(38(35-17)20-6-8-24(31)26(33)14-20)18-9-11-36(12-10-18)28(39)23-16-37(29(2,3)4)15-22(23)21-7-5-19(30)13-25(21)32/h5-8,13-14,18,22-23H,9-12,15-16H2,1-4H3/t22-,23+/m0/s1
InChIKeyFDHSURWKOPVKQI-XZOQPEGZSA-N
XLogP5.35
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-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-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 70689768) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-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-[2-(3,4-difluorophenyl)-5-methyl-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-[2-(3,4-difluorophenyl)-5-methyl-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(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is FDHSURWKOPVKQI-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H33F4N5O/c1-17-34-27(38(35-17)20-6-8-24(31)26(33)14-20)18-9-11-36(12-10-18)28(39)23-16-37(29(2,3)4)15-22(23)21-7-5-19(30)13-25(21)32/h5-8,13-14,18,22-23H,9-12,15-16H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 543.61 g/mol, XLogP of 5.35, 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-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70689768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).