[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

C25H36F2N2O2 — CID 46885861

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)C1CC1
InChIInChI=1S/C25H36F2N2O2/c1-15-11-28(12-16(2)25(15,31)17-6-7-17)23(30)21-14-29(24(3,4)5)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,6-7,11-14H2,1-5H3/t15-,16+,20-,21+,25?/m0/s1
InChIKeyFQWWSQPJRJTBBA-QICZJFJRSA-N
MW434.57 g/mol
LogP4.03
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885861) has the molecular formula C25H36F2N2O2 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885861
Molecular FormulaC25H36F2N2O2
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)C1CC1
InChIInChI=1S/C25H36F2N2O2/c1-15-11-28(12-16(2)25(15,31)17-6-7-17)23(30)21-14-29(24(3,4)5)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,6-7,11-14H2,1-5H3/t15-,16+,20-,21+,25?/m0/s1
InChIKeyFQWWSQPJRJTBBA-QICZJFJRSA-N
XLogP4.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885861) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)C1CC1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is FQWWSQPJRJTBBA-QICZJFJRSA-N. The full InChI is InChI=1S/C25H36F2N2O2/c1-15-11-28(12-16(2)25(15,31)17-6-7-17)23(30)21-14-29(24(3,4)5)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,6-7,11-14H2,1-5H3/t15-,16+,20-,21+,25?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 434.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-cyclopropyl-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).