3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C19H18F6N4O2 — CID 175835370

IUPAC3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1ccc(-c2nn(CC3CCC(F)(F)CC3)c(C(N)=O)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H18F6N4O2/c20-12-7-10(1-2-11(12)16(26)30)14-13(19(23,24)25)15(17(27)31)29(28-14)8-9-3-5-18(21,22)6-4-9/h1-2,7,9H,3-6,8H2,(H2,26,30)(H2,27,31)
InChIKeyNNSMXLOPYYLRRU-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.73
Rot. Bonds5

About 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 175835370) has the molecular formula C19H18F6N4O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID175835370
Molecular FormulaC19H18F6N4O2
Molecular Weight448.37 g/mol
Exact Mass448.13
IUPAC Name3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1ccc(-c2nn(CC3CCC(F)(F)CC3)c(C(N)=O)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H18F6N4O2/c20-12-7-10(1-2-11(12)16(26)30)14-13(19(23,24)25)15(17(27)31)29(28-14)8-9-3-5-18(21,22)6-4-9/h1-2,7,9H,3-6,8H2,(H2,26,30)(H2,27,31)
InChIKeyNNSMXLOPYYLRRU-UHFFFAOYSA-N
XLogP3.73
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-fluoropyridine-4-carboxamide
CID 166528850
5-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridazine-3-carboxamide
CID 166528496
4-[[1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(difluoromethoxy)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528645
3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334433
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528600
5-[[1-[(3,3-difluorocyclopentyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxamide
CID 172751835
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239583
methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate
CID 166528486
2-tert-butyl-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(4-fluorophenyl)benzamide
CID 174932650
1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528634
2-fluoro-4-(2-fluorophenyl)benzamide
CID 46312270
2-[4-[[3,5-di(propan-2-yl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 174745497

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 175835370) is 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is NC(=O)c1ccc(-c2nn(CC3CCC(F)(F)CC3)c(C(N)=O)c2C(F)(F)F)cc1F.
What is the InChIKey of 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NNSMXLOPYYLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O2/c20-12-7-10(1-2-11(12)16(26)30)14-13(19(23,24)25)15(17(27)31)29(28-14)8-9-3-5-18(21,22)6-4-9/h1-2,7,9H,3-6,8H2,(H2,26,30)(H2,27,31).
What are the key properties of 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 448.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-3-fluorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175835370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).