6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

C32H34F2N4O5S — CID 66710353

IUPAC6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34F2N4O5S/c1-44(42,43)26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)23-4-9-29(35-19-23)32(41)38-16-10-22(11-17-38)30(39)27-8-5-24(33)18-28(27)34/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40)
InChIKeyFXHBRSQJDSUPGH-UHFFFAOYSA-N
MW624.71 g/mol
LogP3.89
Rot. Bonds8

About 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710353) has the molecular formula C32H34F2N4O5S and a molecular weight of 624.71 g/mol. Its IUPAC name is 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710353
Molecular FormulaC32H34F2N4O5S
Molecular Weight624.71 g/mol
Exact Mass624.22
IUPAC Name6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34F2N4O5S/c1-44(42,43)26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)23-4-9-29(35-19-23)32(41)38-16-10-22(11-17-38)30(39)27-8-5-24(33)18-28(27)34/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40)
InChIKeyFXHBRSQJDSUPGH-UHFFFAOYSA-N
XLogP3.89
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710353) is 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1.
What is the InChIKey of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is FXHBRSQJDSUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O5S/c1-44(42,43)26-6-2-21(3-7-26)20-37-14-12-25(13-15-37)36-31(40)23-4-9-29(35-19-23)32(41)38-16-10-22(11-17-38)30(39)27-8-5-24(33)18-28(27)34/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,36,40).
What are the key properties of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 624.71 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).