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

C32H27F8N3O3 — CID 25231521

IUPAC1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(C2CCC(C(F)(F)F)CC2)ccc1C(F)(F)Oc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H27F8N3O3/c1-2-18-16-20(19-10-13-21(14-11-19)30(33,34)35)12-15-24(18)32(39,40)46-26-8-4-3-6-22(26)25-7-5-9-27(42-25)43-28(31(36,37)38)23(17-41-43)29(44)45/h3-9,12,15-17,19,21H,2,10-11,13-14H2,1H3,(H,44,45)
InChIKeyOTMNSFQIUBUPII-UHFFFAOYSA-N
MW653.57 g/mol
LogP9.18
Rot. Bonds8

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

1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25231521) has the molecular formula C32H27F8N3O3 and a molecular weight of 653.57 g/mol. Its IUPAC name is 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25231521
Molecular FormulaC32H27F8N3O3
Molecular Weight653.57 g/mol
Exact Mass653.19
IUPAC Name1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(C2CCC(C(F)(F)F)CC2)ccc1C(F)(F)Oc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H27F8N3O3/c1-2-18-16-20(19-10-13-21(14-11-19)30(33,34)35)12-15-24(18)32(39,40)46-26-8-4-3-6-22(26)25-7-5-9-27(42-25)43-28(31(36,37)38)23(17-41-43)29(44)45/h3-9,12,15-17,19,21H,2,10-11,13-14H2,1H3,(H,44,45)
InChIKeyOTMNSFQIUBUPII-UHFFFAOYSA-N
XLogP9.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25231521) is 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(C2CCC(C(F)(F)F)CC2)ccc1C(F)(F)Oc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OTMNSFQIUBUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F8N3O3/c1-2-18-16-20(19-10-13-21(14-11-19)30(33,34)35)12-15-24(18)32(39,40)46-26-8-4-3-6-22(26)25-7-5-9-27(42-25)43-28(31(36,37)38)23(17-41-43)29(44)45/h3-9,12,15-17,19,21H,2,10-11,13-14H2,1H3,(H,44,45).
What are the key properties of 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 653.57 g/mol, XLogP of 9.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]phenyl]-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25231521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).