(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide

C26H32F2N4O4S — CID 98222096

IUPAC(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N4O4S/c27-23-9-5-19(6-10-23)15-29-25(33)21-3-1-13-31(17-21)37(35,36)32-14-2-4-22(18-32)26(34)30-16-20-7-11-24(28)12-8-20/h5-12,21-22H,1-4,13-18H2,(H,29,33)(H,30,34)/t21-,22+
InChIKeyADOBVLYEIBOEDA-SZPZYZBQSA-N
MW534.63 g/mol
LogP2.57
Rot. Bonds8

About (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide

(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 98222096) has the molecular formula C26H32F2N4O4S and a molecular weight of 534.63 g/mol. Its IUPAC name is (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
PubChem CID98222096
Molecular FormulaC26H32F2N4O4S
Molecular Weight534.63 g/mol
Exact Mass534.21
IUPAC Name(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N4O4S/c27-23-9-5-19(6-10-23)15-29-25(33)21-3-1-13-31(17-21)37(35,36)32-14-2-4-22(18-32)26(34)30-16-20-7-11-24(28)12-8-20/h5-12,21-22H,1-4,13-18H2,(H,29,33)(H,30,34)/t21-,22+
InChIKeyADOBVLYEIBOEDA-SZPZYZBQSA-N
XLogP2.57
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20911306
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53282836
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide (CID 98222096) is (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)C1.
What is the InChIKey of (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ADOBVLYEIBOEDA-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H32F2N4O4S/c27-23-9-5-19(6-10-23)15-29-25(33)21-3-1-13-31(17-21)37(35,36)32-14-2-4-22(18-32)26(34)30-16-20-7-11-24(28)12-8-20/h5-12,21-22H,1-4,13-18H2,(H,29,33)(H,30,34)/t21-,22+.
What are the key properties of (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide?
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 98222096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).