2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

C19H20F3N3O3 — CID 56725314

IUPAC2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)13-5-3-4-12(8-13)10-25-11-14(9-23-25)24-17(26)15-6-1-2-7-16(15)18(27)28/h3-5,8-9,11,15-16H,1-2,6-7,10H2,(H,24,26)(H,27,28)
InChIKeyIPLKGIOSBCGCBO-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.78
Rot. Bonds5

About 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 56725314) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID56725314
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)13-5-3-4-12(8-13)10-25-11-14(9-23-25)24-17(26)15-6-1-2-7-16(15)18(27)28/h3-5,8-9,11,15-16H,1-2,6-7,10H2,(H,24,26)(H,27,28)
InChIKeyIPLKGIOSBCGCBO-UHFFFAOYSA-N
XLogP3.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 56725314) is 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IPLKGIOSBCGCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)13-5-3-4-12(8-13)10-25-11-14(9-23-25)24-17(26)15-6-1-2-7-16(15)18(27)28/h3-5,8-9,11,15-16H,1-2,6-7,10H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56725314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).