3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

C21H26F3N5O2 — CID 144556167

IUPAC3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn([C@H]3CC[C@H](C(=O)NCC(F)(F)F)C[C@@H]3C)cc2C(N)=O)cc1
InChIInChI=1S/C21H26F3N5O2/c1-12-3-6-15(7-4-12)27-19-16(18(25)30)10-29(28-19)17-8-5-14(9-13(17)2)20(31)26-11-21(22,23)24/h3-4,6-7,10,13-14,17H,5,8-9,11H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t13-,14-,17-/m0/s1
InChIKeyKRITVTFDFJVWON-ZQIUZPCESA-N
MW437.47 g/mol
LogP3.69
Rot. Bonds6

About 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 144556167) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID144556167
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn([C@H]3CC[C@H](C(=O)NCC(F)(F)F)C[C@@H]3C)cc2C(N)=O)cc1
InChIInChI=1S/C21H26F3N5O2/c1-12-3-6-15(7-4-12)27-19-16(18(25)30)10-29(28-19)17-8-5-14(9-13(17)2)20(31)26-11-21(22,23)24/h3-4,6-7,10,13-14,17H,5,8-9,11H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t13-,14-,17-/m0/s1
InChIKeyKRITVTFDFJVWON-ZQIUZPCESA-N
XLogP3.69
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (CID 144556167) is 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is Cc1ccc(Nc2nn([C@H]3CC[C@H](C(=O)NCC(F)(F)F)C[C@@H]3C)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is KRITVTFDFJVWON-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-12-3-6-15(7-4-12)27-19-16(18(25)30)10-29(28-19)17-8-5-14(9-13(17)2)20(31)26-11-21(22,23)24/h3-4,6-7,10,13-14,17H,5,8-9,11H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t13-,14-,17-/m0/s1.
What are the key properties of 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144556167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).