[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone

C27H31F2N3O4S — CID 67254189

IUPAC[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C27H31F2N3O4S/c28-27(29)18-31(19-27)25(33)21-13-15-30(16-14-21)26(34)22-11-12-24(20-7-3-1-4-8-20)32(17-22)37(35,36)23-9-5-2-6-10-23/h1-10,21-22,24H,11-19H2
InChIKeyMRFYBJUDGJJMLZ-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.54
Rot. Bonds5

About [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone

[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 67254189) has the molecular formula C27H31F2N3O4S and a molecular weight of 531.63 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID67254189
Molecular FormulaC27H31F2N3O4S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C27H31F2N3O4S/c28-27(29)18-31(19-27)25(33)21-13-15-30(16-14-21)26(34)22-11-12-24(20-7-3-1-4-8-20)32(17-22)37(35,36)23-9-5-2-6-10-23/h1-10,21-22,24H,11-19H2
InChIKeyMRFYBJUDGJJMLZ-UHFFFAOYSA-N
XLogP3.54
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 75989180
[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 75989747
prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate
CID 67247758
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 53247130
[1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 75989665
(3R,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
1-(benzenesulfonyl)-6-phenyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 67246978
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 67246912
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259

Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 67254189) is [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC(F)(F)C2)CC1.
What is the InChIKey of [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is MRFYBJUDGJJMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4S/c28-27(29)18-31(19-27)25(33)21-13-15-30(16-14-21)26(34)22-11-12-24(20-7-3-1-4-8-20)32(17-22)37(35,36)23-9-5-2-6-10-23/h1-10,21-22,24H,11-19H2.
What are the key properties of [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 531.63 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 67254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).