N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

C31H37FN2O4S — CID 91030065

IUPACN-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(O)(c2ccccc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H37FN2O4S/c1-3-29(23-9-15-28(16-10-23)39(2,37)38)30(35)33-27-17-20-34(21-18-27)22-19-31(36,24-7-5-4-6-8-24)25-11-13-26(32)14-12-25/h4-16,27,29,36H,3,17-22H2,1-2H3,(H,33,35)
InChIKeyOPVODBYDEURFLR-UHFFFAOYSA-N
MW552.71 g/mol
LogP4.63
Rot. Bonds10

About N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (PubChem CID 91030065) has the molecular formula C31H37FN2O4S and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
PubChem CID91030065
Molecular FormulaC31H37FN2O4S
Molecular Weight552.71 g/mol
Exact Mass552.25
IUPAC NameN-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(O)(c2ccccc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H37FN2O4S/c1-3-29(23-9-15-28(16-10-23)39(2,37)38)30(35)33-27-17-20-34(21-18-27)22-19-31(36,24-7-5-4-6-8-24)25-11-13-26(32)14-12-25/h4-16,27,29,36H,3,17-22H2,1-2H3,(H,33,35)
InChIKeyOPVODBYDEURFLR-UHFFFAOYSA-N
XLogP4.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(4-fluorophenyl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91044067
N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91401261
N-[1-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91334226
tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate
CID 91505880
N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91163717
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145
2-(4-fluorophenyl)-N-[1-(1-phenylethylamino)piperidin-4-yl]butanamide
CID 91064573
tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate
CID 90700041
2-phenyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119389366
N-cycloheptyl-2-phenylbutanamide
CID 2890971
2-[(4-fluorophenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 132666094
N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-phenylbutanamide
CID 51093701

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (CID 91030065) is N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is CCC(C(=O)NC1CCN(CCC(O)(c2ccccc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The InChIKey is OPVODBYDEURFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4S/c1-3-29(23-9-15-28(16-10-23)39(2,37)38)30(35)33-27-17-20-34(21-18-27)22-19-31(36,24-7-5-4-6-8-24)25-11-13-26(32)14-12-25/h4-16,27,29,36H,3,17-22H2,1-2H3,(H,33,35).
What are the key properties of N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide has a molecular weight of 552.71 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 91030065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).