[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone

C28H36F2N2O2 — CID 46885368

IUPAC[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESCCCCN1C[C@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C28H36F2N2O2/c1-4-5-13-31-17-24(23-12-11-22(29)14-26(23)30)25(18-31)27(33)32-15-19(2)28(34,20(3)16-32)21-9-7-6-8-10-21/h6-12,14,19-20,24-25,34H,4-5,13,15-18H2,1-3H3/t19-,20+,24-,25+,28?/m1/s1
InChIKeyACTXFRVOVCDZTE-YTWKZFRMSA-N
MW470.60 g/mol
LogP4.78
Rot. Bonds6

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

[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885368) has the molecular formula C28H36F2N2O2 and a molecular weight of 470.60 g/mol. Its IUPAC name is [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
PubChem CID46885368
Molecular FormulaC28H36F2N2O2
Molecular Weight470.60 g/mol
Exact Mass470.27
IUPAC Name[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESCCCCN1C[C@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C28H36F2N2O2/c1-4-5-13-31-17-24(23-12-11-22(29)14-26(23)30)25(18-31)27(33)32-15-19(2)28(34,20(3)16-32)21-9-7-6-8-10-21/h6-12,14,19-20,24-25,34H,4-5,13,15-18H2,1-3H3/t19-,20+,24-,25+,28?/m1/s1
InChIKeyACTXFRVOVCDZTE-YTWKZFRMSA-N
XLogP4.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885368) is [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is CCCCN1C[C@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is ACTXFRVOVCDZTE-YTWKZFRMSA-N. The full InChI is InChI=1S/C28H36F2N2O2/c1-4-5-13-31-17-24(23-12-11-22(29)14-26(23)30)25(18-31)27(33)32-15-19(2)28(34,20(3)16-32)21-9-7-6-8-10-21/h6-12,14,19-20,24-25,34H,4-5,13,15-18H2,1-3H3/t19-,20+,24-,25+,28?/m1/s1.
What are the key properties of [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
[(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 470.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).