N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

C31H36F2N2O3S — CID 91401261

IUPACN-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H36F2N2O3S/c1-3-29(22-8-14-28(15-9-22)39(2,37)38)31(36)34-27-16-19-35(20-17-27)21-18-30(23-4-10-25(32)11-5-23)24-6-12-26(33)13-7-24/h4-15,27,29-30H,3,16-21H2,1-2H3,(H,34,36)
InChIKeyUTZMKKIFRMUGGI-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.66
Rot. Bonds10

About N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (PubChem CID 91401261) has the molecular formula C31H36F2N2O3S and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound NameN-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
PubChem CID91401261
Molecular FormulaC31H36F2N2O3S
Molecular Weight554.70 g/mol
Exact Mass554.24
IUPAC NameN-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H36F2N2O3S/c1-3-29(22-8-14-28(15-9-22)39(2,37)38)31(36)34-27-16-19-35(20-17-27)21-18-30(23-4-10-25(32)11-5-23)24-6-12-26(33)13-7-24/h4-15,27,29-30H,3,16-21H2,1-2H3,(H,34,36)
InChIKeyUTZMKKIFRMUGGI-UHFFFAOYSA-N
XLogP5.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-5672
CID 16007088
(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-[1-[3-(4-cyanophenyl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 44404716
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
(4R,5R)-5-Amino-1-(4-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16202787
(4R,5R)-5-amino-1-(3-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203037

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The IUPAC name of N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (CID 91401261) is N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.
What is the SMILES notation for N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The canonical SMILES for N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is CCC(C(=O)NC1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The InChIKey is UTZMKKIFRMUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O3S/c1-3-29(22-8-14-28(15-9-22)39(2,37)38)31(36)34-27-16-19-35(20-17-27)21-18-30(23-4-10-25(32)11-5-23)24-6-12-26(33)13-7-24/h4-15,27,29-30H,3,16-21H2,1-2H3,(H,34,36).
What are the key properties of N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide has a molecular weight of 554.70 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 91401261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).