1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H26F3N5O3S — CID 23648143

IUPAC1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)CC1
InChIInChI=1S/C24H26F3N5O3S/c1-36(34,35)21-9-5-4-8-19(21)31-12-10-17(11-13-31)29-23(33)20-14-22(24(25,26)27)30-32(20)18-7-3-2-6-16(18)15-28/h2-9,14,17H,10-13,15,28H2,1H3,(H,29,33)
InChIKeyWDSKYLNBSGAMDR-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23648143) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23648143
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Name1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)CC1
InChIInChI=1S/C24H26F3N5O3S/c1-36(34,35)21-9-5-4-8-19(21)31-12-10-17(11-13-31)29-23(33)20-14-22(24(25,26)27)30-32(20)18-7-3-2-6-16(18)15-28/h2-9,14,17H,10-13,15,28H2,1H3,(H,29,33)
InChIKeyWDSKYLNBSGAMDR-UHFFFAOYSA-N
XLogP3.15
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23648143) is 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)CC1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WDSKYLNBSGAMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-36(34,35)21-9-5-4-8-19(21)31-12-10-17(11-13-31)29-23(33)20-14-22(24(25,26)27)30-32(20)18-7-3-2-6-16(18)15-28/h2-9,14,17H,10-13,15,28H2,1H3,(H,29,33).
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-[1-(2-methylsulfonylphenyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23648143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).