N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C22H22F2N4O3S — CID 4777141

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N4O3S/c23-18-7-9-19(10-8-18)32(30,31)28-12-3-5-17(15-28)22(29)25-21-11-13-27(26-21)14-16-4-1-2-6-20(16)24/h1-2,4,6-11,13,17H,3,5,12,14-15H2,(H,25,26,29)
InChIKeyIMRFURHWWUVAOP-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.25
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 4777141) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID4777141
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N4O3S/c23-18-7-9-19(10-8-18)32(30,31)28-12-3-5-17(15-28)22(29)25-21-11-13-27(26-21)14-16-4-1-2-6-20(16)24/h1-2,4,6-11,13,17H,3,5,12,14-15H2,(H,25,26,29)
InChIKeyIMRFURHWWUVAOP-UHFFFAOYSA-N
XLogP3.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 4777141) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1ccn(Cc2ccccc2F)n1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IMRFURHWWUVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c23-18-7-9-19(10-8-18)32(30,31)28-12-3-5-17(15-28)22(29)25-21-11-13-27(26-21)14-16-4-1-2-6-20(16)24/h1-2,4,6-11,13,17H,3,5,12,14-15H2,(H,25,26,29).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 4777141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).