1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide

C31H31FN2O2S — CID 23600330

IUPAC1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
SMILESCc1c(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)sc2ccccc12
InChIInChI=1S/C31H31FN2O2S/c1-22-26-9-5-6-10-27(26)37-28(22)21-33-30(36)31(24-7-3-2-4-8-24)17-19-34(20-18-31)29(35)16-13-23-11-14-25(32)15-12-23/h2-12,14-15H,13,16-21H2,1H3,(H,33,36)
InChIKeyXEMZZAYVTAQDGM-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.16
Rot. Bonds7

About 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide

1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 23600330) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
PubChem CID23600330
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC Name1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
SMILESCc1c(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)sc2ccccc12
InChIInChI=1S/C31H31FN2O2S/c1-22-26-9-5-6-10-27(26)37-28(22)21-33-30(36)31(24-7-3-2-4-8-24)17-19-34(20-18-31)29(35)16-13-23-11-14-25(32)15-12-23/h2-12,14-15H,13,16-21H2,1H3,(H,33,36)
InChIKeyXEMZZAYVTAQDGM-UHFFFAOYSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide (CID 23600330) is 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide is Cc1c(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)sc2ccccc12.
What is the InChIKey of 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is XEMZZAYVTAQDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2S/c1-22-26-9-5-6-10-27(26)37-28(22)21-33-30(36)31(24-7-3-2-4-8-24)17-19-34(20-18-31)29(35)16-13-23-11-14-25(32)15-12-23/h2-12,14-15H,13,16-21H2,1H3,(H,33,36).
What are the key properties of 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide?
1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 23600330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).