1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide

C26H34FN3O3S — CID 125075141

IUPAC1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H34FN3O3S/c1-19-4-3-15-29(18-19)24-9-5-21(6-10-24)20(2)28-26(31)22-13-16-30(17-14-22)34(32,33)25-11-7-23(27)8-12-25/h5-12,19-20,22H,3-4,13-18H2,1-2H3,(H,28,31)/t19-,20-/m0/s1
InChIKeyQCRRPSHJQWSVRT-PMACEKPBSA-N
MW487.64 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 125075141) has the molecular formula C26H34FN3O3S and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID125075141
Molecular FormulaC26H34FN3O3S
Molecular Weight487.64 g/mol
Exact Mass487.23
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H34FN3O3S/c1-19-4-3-15-29(18-19)24-9-5-21(6-10-24)20(2)28-26(31)22-13-16-30(17-14-22)34(32,33)25-11-7-23(27)8-12-25/h5-12,19-20,22H,3-4,13-18H2,1-2H3,(H,28,31)/t19-,20-/m0/s1
InChIKeyQCRRPSHJQWSVRT-PMACEKPBSA-N
XLogP4.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.34
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

(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
1-(4-fluorophenyl)sulfonyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]piperidine-4-carboxamide
CID 56559263
N-[1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 3216018
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679666
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918
N-[1-(4-chlorophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55336180
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide (CID 125075141) is 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is QCRRPSHJQWSVRT-PMACEKPBSA-N. The full InChI is InChI=1S/C26H34FN3O3S/c1-19-4-3-15-29(18-19)24-9-5-21(6-10-24)20(2)28-26(31)22-13-16-30(17-14-22)34(32,33)25-11-7-23(27)8-12-25/h5-12,19-20,22H,3-4,13-18H2,1-2H3,(H,28,31)/t19-,20-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 125075141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).