(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide

C25H32FN3O3S — CID 125074666

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H32FN3O3S/c1-19(20-7-11-23(12-8-20)28-15-3-2-4-16-28)27-25(30)21-6-5-17-29(18-21)33(31,32)24-13-9-22(26)10-14-24/h7-14,19,21H,2-6,15-18H2,1H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyOIDIODNZZXUDAU-FPOVZHCZSA-N
MW473.61 g/mol
LogP4.09
Rot. Bonds6

About (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 125074666) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID125074666
Molecular FormulaC25H32FN3O3S
Molecular Weight473.61 g/mol
Exact Mass473.21
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H32FN3O3S/c1-19(20-7-11-23(12-8-20)28-15-3-2-4-16-28)27-25(30)21-6-5-17-29(18-21)33(31,32)24-13-9-22(26)10-14-24/h7-14,19,21H,2-6,15-18H2,1H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyOIDIODNZZXUDAU-FPOVZHCZSA-N
XLogP4.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
CID 125075141
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
1-(4-fluorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 133166796
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 17440165

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide (CID 125074666) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is OIDIODNZZXUDAU-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-19(20-7-11-23(12-8-20)28-15-3-2-4-16-28)27-25(30)21-6-5-17-29(18-21)33(31,32)24-13-9-22(26)10-14-24/h7-14,19,21H,2-6,15-18H2,1H3,(H,27,30)/t19-,21-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).