4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

C34H38F4N2O2 — CID 20544122

IUPAC4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCCN2CCC(O)(c3ccc(F)c(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C34H38F4N2O2/c1-24(2)40-23-28(33(31(40)41,25-10-5-3-6-11-25)26-12-7-4-8-13-26)14-9-19-39-20-17-32(42,18-21-39)27-15-16-30(35)29(22-27)34(36,37)38/h3-8,10-13,15-16,22,24,28,42H,9,14,17-21,23H2,1-2H3
InChIKeyCPGVKXLRHVQKHF-UHFFFAOYSA-N
MW582.68 g/mol
LogP6.76
Rot. Bonds8

About 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 20544122) has the molecular formula C34H38F4N2O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID20544122
Molecular FormulaC34H38F4N2O2
Molecular Weight582.68 g/mol
Exact Mass582.29
IUPAC Name4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCCN2CCC(O)(c3ccc(F)c(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C34H38F4N2O2/c1-24(2)40-23-28(33(31(40)41,25-10-5-3-6-11-25)26-12-7-4-8-13-26)14-9-19-39-20-17-32(42,18-21-39)27-15-16-30(35)29(22-27)34(36,37)38/h3-8,10-13,15-16,22,24,28,42H,9,14,17-21,23H2,1-2H3
InChIKeyCPGVKXLRHVQKHF-UHFFFAOYSA-N
XLogP6.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (CID 20544122) is 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(CCCN2CCC(O)(c3ccc(F)c(C(F)(F)F)c3)CC2)C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is CPGVKXLRHVQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N2O2/c1-24(2)40-23-28(33(31(40)41,25-10-5-3-6-11-25)26-12-7-4-8-13-26)14-9-19-39-20-17-32(42,18-21-39)27-15-16-30(35)29(22-27)34(36,37)38/h3-8,10-13,15-16,22,24,28,42H,9,14,17-21,23H2,1-2H3.
What are the key properties of 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 582.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 20544122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).