1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C22H24FN5O3S — CID 55751300

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN5O3S/c23-20-6-8-21(9-7-20)32(30,31)28-10-2-5-19(14-28)22(29)25-12-17-3-1-4-18(11-17)13-27-16-24-15-26-27/h1,3-4,6-9,11,15-16,19H,2,5,10,12-14H2,(H,25,29)
InChIKeyQZVHURMLANDGHG-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.18
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 55751300) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID55751300
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN5O3S/c23-20-6-8-21(9-7-20)32(30,31)28-10-2-5-19(14-28)22(29)25-12-17-3-1-4-18(11-17)13-27-16-24-15-26-27/h1,3-4,6-9,11,15-16,19H,2,5,10,12-14H2,(H,25,29)
InChIKeyQZVHURMLANDGHG-UHFFFAOYSA-N
XLogP2.18
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 35859361
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
CID 40921596
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 51391800
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 55751300) is 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(Cn2cncn2)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is QZVHURMLANDGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c23-20-6-8-21(9-7-20)32(30,31)28-10-2-5-19(14-28)22(29)25-12-17-3-1-4-18(11-17)13-27-16-24-15-26-27/h1,3-4,6-9,11,15-16,19H,2,5,10,12-14H2,(H,25,29).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 55751300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).