1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C31H31F3N2O2 — CID 153313934

IUPAC1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(-c4c(F)cccc4F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H31F3N2O2/c1-20(37)35-16-14-23(15-17-35)30(38)36-18-26(31(2,19-36)24-10-12-25(32)13-11-24)21-6-8-22(9-7-21)29-27(33)4-3-5-28(29)34/h3-13,23,26H,14-19H2,1-2H3/t26-,31+/m0/s1
InChIKeyWDTCZUNUXXJJSI-SUYBVONHSA-N
MW520.60 g/mol
LogP5.91
Rot. Bonds4

About 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 153313934) has the molecular formula C31H31F3N2O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID153313934
Molecular FormulaC31H31F3N2O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(-c4c(F)cccc4F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H31F3N2O2/c1-20(37)35-16-14-23(15-17-35)30(38)36-18-26(31(2,19-36)24-10-12-25(32)13-11-24)21-6-8-22(9-7-21)29-27(33)4-3-5-28(29)34/h3-13,23,26H,14-19H2,1-2H3/t26-,31+/m0/s1
InChIKeyWDTCZUNUXXJJSI-SUYBVONHSA-N
XLogP5.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 9804326
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
8-[2-(4-Fluoro-phenyl)-cyclohexyl]-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11211923
4-(4-Fluoro-phenyl)-8-[2-(4-trifluoromethyl-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11363500
Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-p-tolyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11441561
4-(4-Fluoro-phenyl)-8-(1-p-tolyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11452904
US11078186, Example 129
CID 153313905
2-ethyl-1-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 489827
1-{4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazin-1-yl}-3-(4-fluoro-phenyl)-propan-1-one
CID 11113605
(3R,3aR,7aR)-2-benzyl-3-[2-fluoro-4-[(E)-2-phenylethenyl]phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060481
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746288
2-(3,4-Difluoro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 153313934) is 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(-c4c(F)cccc4F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is WDTCZUNUXXJJSI-SUYBVONHSA-N. The full InChI is InChI=1S/C31H31F3N2O2/c1-20(37)35-16-14-23(15-17-35)30(38)36-18-26(31(2,19-36)24-10-12-25(32)13-11-24)21-6-8-22(9-7-21)29-27(33)4-3-5-28(29)34/h3-13,23,26H,14-19H2,1-2H3/t26-,31+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 520.60 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 153313934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).