[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C31H32F4N2O — CID 92991892

IUPAC[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H32F4N2O/c32-28-11-9-24(10-12-28)30(38)37-20-26(29(21-37)25-7-4-8-27(18-25)31(33,34)35)19-36-15-13-23(14-16-36)17-22-5-2-1-3-6-22/h1-12,18,23,26,29H,13-17,19-21H2/t26-,29-/m0/s1
InChIKeyQAKRCLCIHNZNCQ-WNJJXGMVSA-N
MW524.60 g/mol
LogP6.66
Rot. Bonds6

About [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 92991892) has the molecular formula C31H32F4N2O and a molecular weight of 524.60 g/mol. Its IUPAC name is [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID92991892
Molecular FormulaC31H32F4N2O
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H32F4N2O/c32-28-11-9-24(10-12-28)30(38)37-20-26(29(21-37)25-7-4-8-27(18-25)31(33,34)35)19-36-15-13-23(14-16-36)17-22-5-2-1-3-6-22/h1-12,18,23,26,29H,13-17,19-21H2/t26-,29-/m0/s1
InChIKeyQAKRCLCIHNZNCQ-WNJJXGMVSA-N
XLogP6.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 42863747
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 57239149
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 92991892) is [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C[C@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is QAKRCLCIHNZNCQ-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H32F4N2O/c32-28-11-9-24(10-12-28)30(38)37-20-26(29(21-37)25-7-4-8-27(18-25)31(33,34)35)19-36-15-13-23(14-16-36)17-22-5-2-1-3-6-22/h1-12,18,23,26,29H,13-17,19-21H2/t26-,29-/m0/s1.
What are the key properties of [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 524.60 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92991892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).