6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one

C25H37F3N2O3S — CID 57142534

IUPAC6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1C(=O)CCCCCN1CCCCC1
InChIInChI=1S/C25H37F3N2O3S/c1-2-9-20-18-30(34(32,33)22-13-11-21(12-14-22)25(26,27)28)19-23(20)24(31)10-5-3-6-15-29-16-7-4-8-17-29/h11-14,20,23H,2-10,15-19H2,1H3/t20-,23?/m0/s1
InChIKeyPEBSWMMAHJWACI-AJZOCDQUSA-N
MW502.64 g/mol
LogP5.36
Rot. Bonds11

About 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one

6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one (PubChem CID 57142534) has the molecular formula C25H37F3N2O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one
PubChem CID57142534
Molecular FormulaC25H37F3N2O3S
Molecular Weight502.64 g/mol
Exact Mass502.25
IUPAC Name6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1C(=O)CCCCCN1CCCCC1
InChIInChI=1S/C25H37F3N2O3S/c1-2-9-20-18-30(34(32,33)22-13-11-21(12-14-22)25(26,27)28)19-23(20)24(31)10-5-3-6-15-29-16-7-4-8-17-29/h11-14,20,23H,2-10,15-19H2,1H3/t20-,23?/m0/s1
InChIKeyPEBSWMMAHJWACI-AJZOCDQUSA-N
XLogP5.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
1-Methyl-4-[4-(4-phenylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 162658170
2-[1-(4-Tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 162666488
(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 145927376
[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 802771
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
2,2,2-Trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538774
N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 18538906
N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22294238

Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one?
The IUPAC name of 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one (CID 57142534) is 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one.
What is the SMILES notation for 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one?
The canonical SMILES for 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one is CCC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1C(=O)CCCCCN1CCCCC1.
What is the InChIKey of 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one?
The InChIKey is PEBSWMMAHJWACI-AJZOCDQUSA-N. The full InChI is InChI=1S/C25H37F3N2O3S/c1-2-9-20-18-30(34(32,33)22-13-11-21(12-14-22)25(26,27)28)19-23(20)24(31)10-5-3-6-15-29-16-7-4-8-17-29/h11-14,20,23H,2-10,15-19H2,1H3/t20-,23?/m0/s1.
What are the key properties of 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one?
6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one has a molecular weight of 502.64 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one is sourced from PubChem (CID 57142534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).