4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid

C24H34F5N3O3 — CID 123316607

IUPAC4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(C)NC(=O)c2c(CC3CCC(C(F)(F)F)CC3)nn(C)c2C(F)F)CCC1C(=O)O
InChIInChI=1S/C24H34F5N3O3/c1-12-10-15(6-9-17(12)23(34)35)13(2)30-22(33)19-18(31-32(3)20(19)21(25)26)11-14-4-7-16(8-5-14)24(27,28)29/h12-17,21H,4-11H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyYMANWGDFRRTGAI-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.52
Rot. Bonds7

About 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid

4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 123316607) has the molecular formula C24H34F5N3O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid
PubChem CID123316607
Molecular FormulaC24H34F5N3O3
Molecular Weight507.54 g/mol
Exact Mass507.25
IUPAC Name4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(C)NC(=O)c2c(CC3CCC(C(F)(F)F)CC3)nn(C)c2C(F)F)CCC1C(=O)O
InChIInChI=1S/C24H34F5N3O3/c1-12-10-15(6-9-17(12)23(34)35)13(2)30-22(33)19-18(31-32(3)20(19)21(25)26)11-14-4-7-16(8-5-14)24(27,28)29/h12-17,21H,4-11H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyYMANWGDFRRTGAI-UHFFFAOYSA-N
XLogP5.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid (CID 123316607) is 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid is CC1CC(C(C)NC(=O)c2c(CC3CCC(C(F)(F)F)CC3)nn(C)c2C(F)F)CCC1C(=O)O.
What is the InChIKey of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is YMANWGDFRRTGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F5N3O3/c1-12-10-15(6-9-17(12)23(34)35)13(2)30-22(33)19-18(31-32(3)20(19)21(25)26)11-14-4-7-16(8-5-14)24(27,28)29/h12-17,21H,4-11H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid?
4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123316607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).