1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H27F6N3O3 — CID 25233462

IUPAC1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C31H27F6N3O3/c1-18-5-14-26(43-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)30(32,33)34)23(15-18)25-3-2-4-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h2-9,14-16,21-22H,10-13,17H2,1H3,(H,41,42)
InChIKeyTZKWISCXKCFYNM-UHFFFAOYSA-N
MW603.56 g/mol
LogP8.37
Rot. Bonds7

About 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25233462) has the molecular formula C31H27F6N3O3 and a molecular weight of 603.56 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25233462
Molecular FormulaC31H27F6N3O3
Molecular Weight603.56 g/mol
Exact Mass603.20
IUPAC Name1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C31H27F6N3O3/c1-18-5-14-26(43-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)30(32,33)34)23(15-18)25-3-2-4-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h2-9,14-16,21-22H,10-13,17H2,1H3,(H,41,42)
InChIKeyTZKWISCXKCFYNM-UHFFFAOYSA-N
XLogP8.37
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25233462) is 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is TZKWISCXKCFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O3/c1-18-5-14-26(43-17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)30(32,33)34)23(15-18)25-3-2-4-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h2-9,14-16,21-22H,10-13,17H2,1H3,(H,41,42).
What are the key properties of 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 603.56 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).