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

C29H24F5N3O3 — CID 25233640

IUPAC1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC(F)(F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H24F5N3O3/c30-28(31)14-12-20(13-15-28)19-10-8-18(9-11-19)17-40-24-6-2-1-4-21(24)23-5-3-7-25(36-23)37-26(29(32,33)34)22(16-35-37)27(38)39/h1-11,16,20H,12-15,17H2,(H,38,39)
InChIKeyKZJSKVRXNXTJGI-UHFFFAOYSA-N
MW557.52 g/mol
LogP7.52
Rot. Bonds7

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

1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25233640) has the molecular formula C29H24F5N3O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25233640
Molecular FormulaC29H24F5N3O3
Molecular Weight557.52 g/mol
Exact Mass557.17
IUPAC Name1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC(F)(F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H24F5N3O3/c30-28(31)14-12-20(13-15-28)19-10-8-18(9-11-19)17-40-24-6-2-1-4-21(24)23-5-3-7-25(36-23)37-26(29(32,33)34)22(16-35-37)27(38)39/h1-11,16,20H,12-15,17H2,(H,38,39)
InChIKeyKZJSKVRXNXTJGI-UHFFFAOYSA-N
XLogP7.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25233640) is 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCC(F)(F)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KZJSKVRXNXTJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N3O3/c30-28(31)14-12-20(13-15-28)19-10-8-18(9-11-19)17-40-24-6-2-1-4-21(24)23-5-3-7-25(36-23)37-26(29(32,33)34)22(16-35-37)27(38)39/h1-11,16,20H,12-15,17H2,(H,38,39).
What are the key properties of 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 557.52 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4,4-difluorocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).