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

C31H36F2N2O3S — CID 91401261

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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