1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone

C33H35F2N3O5S — CID 58073391

IUPAC1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H35F2N3O5S/c1-44(42,43)27-6-2-23(3-7-27)21-37-14-10-22(11-15-37)18-31(39)25-4-9-30(36-20-25)33(41)38-16-12-24(13-17-38)32(40)28-8-5-26(34)19-29(28)35/h2-9,19-20,22,24H,10-18,21H2,1H3
InChIKeyOIIFOVUZXICDHZ-UHFFFAOYSA-N
MW623.72 g/mol
LogP4.98
Rot. Bonds9

About 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone

1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 58073391) has the molecular formula C33H35F2N3O5S and a molecular weight of 623.72 g/mol. Its IUPAC name is 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
PubChem CID58073391
Molecular FormulaC33H35F2N3O5S
Molecular Weight623.72 g/mol
Exact Mass623.23
IUPAC Name1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H35F2N3O5S/c1-44(42,43)27-6-2-23(3-7-27)21-37-14-10-22(11-15-37)18-31(39)25-4-9-30(36-20-25)33(41)38-16-12-24(13-17-38)32(40)28-8-5-26(34)19-29(28)35/h2-9,19-20,22,24H,10-18,21H2,1H3
InChIKeyOIIFOVUZXICDHZ-UHFFFAOYSA-N
XLogP4.98
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone (CID 58073391) is 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone is CS(=O)(=O)c1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)CC2)cc1.
What is the InChIKey of 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The InChIKey is OIIFOVUZXICDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O5S/c1-44(42,43)27-6-2-23(3-7-27)21-37-14-10-22(11-15-37)18-31(39)25-4-9-30(36-20-25)33(41)38-16-12-24(13-17-38)32(40)28-8-5-26(34)19-29(28)35/h2-9,19-20,22,24H,10-18,21H2,1H3.
What are the key properties of 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 623.72 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).