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

C32H29F6N3O3 — CID 25234002

IUPAC1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2cc(C)ccc2OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)nc(-n2ncc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C32H29F6N3O3/c1-18-3-12-27(44-17-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(33,34)35)24(13-18)26-14-19(2)15-28(40-26)41-29(32(36,37)38)25(16-39-41)30(42)43/h3-7,12-16,22-23H,8-11,17H2,1-2H3,(H,42,43)
InChIKeyXKKKOCSALKCCCF-UHFFFAOYSA-N
MW617.59 g/mol
LogP8.68
Rot. Bonds7

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

1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25234002) has the molecular formula C32H29F6N3O3 and a molecular weight of 617.59 g/mol. Its IUPAC name is 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25234002
Molecular FormulaC32H29F6N3O3
Molecular Weight617.59 g/mol
Exact Mass617.21
IUPAC Name1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2cc(C)ccc2OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)nc(-n2ncc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C32H29F6N3O3/c1-18-3-12-27(44-17-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(33,34)35)24(13-18)26-14-19(2)15-28(40-26)41-29(32(36,37)38)25(16-39-41)30(42)43/h3-7,12-16,22-23H,8-11,17H2,1-2H3,(H,42,43)
InChIKeyXKKKOCSALKCCCF-UHFFFAOYSA-N
XLogP8.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25234002) is 1-[4-methyl-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-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2cc(C)ccc2OCc2ccc(C3CCC(C(F)(F)F)CC3)cc2)nc(-n2ncc(C(=O)O)c2C(F)(F)F)c1.
What is the InChIKey of 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XKKKOCSALKCCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O3/c1-18-3-12-27(44-17-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(33,34)35)24(13-18)26-14-19(2)15-28(40-26)41-29(32(36,37)38)25(16-39-41)30(42)43/h3-7,12-16,22-23H,8-11,17H2,1-2H3,(H,42,43).
What are the key properties of 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 617.59 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[5-methyl-2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25234002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).