1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one

C30H33FN2O3S — CID 147550962

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(N3CCCCC3)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O3S/c31-26-12-16-28(17-13-26)37(35,36)33-21-5-8-29(33)30(34)18-9-23-6-4-7-25(22-23)24-10-14-27(15-11-24)32-19-2-1-3-20-32/h4,6-7,10-17,22,29H,1-3,5,8-9,18-21H2/t29-/m0/s1
InChIKeyFQTMAPFJQBRWFR-LJAQVGFWSA-N
MW520.67 g/mol
LogP5.84
Rot. Bonds8

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one (PubChem CID 147550962) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
PubChem CID147550962
Molecular FormulaC30H33FN2O3S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(N3CCCCC3)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O3S/c31-26-12-16-28(17-13-26)37(35,36)33-21-5-8-29(33)30(34)18-9-23-6-4-7-25(22-23)24-10-14-27(15-11-24)32-19-2-1-3-20-32/h4,6-7,10-17,22,29H,1-3,5,8-9,18-21H2/t29-/m0/s1
InChIKeyFQTMAPFJQBRWFR-LJAQVGFWSA-N
XLogP5.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147343515
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
CID 159397599
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
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1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
CID 161111062
3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159595461
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
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N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75298525
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 160713138
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 77193872
3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159033064

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one (CID 147550962) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one is O=C(CCc1cccc(-c2ccc(N3CCCCC3)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one?
The InChIKey is FQTMAPFJQBRWFR-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33FN2O3S/c31-26-12-16-28(17-13-26)37(35,36)33-21-5-8-29(33)30(34)18-9-23-6-4-7-25(22-23)24-10-14-27(15-11-24)32-19-2-1-3-20-32/h4,6-7,10-17,22,29H,1-3,5,8-9,18-21H2/t29-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one has a molecular weight of 520.67 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one is sourced from PubChem (CID 147550962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).