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

C30H17F8N3O3 — CID 25231522

IUPAC1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H17F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)44-30(37,38)23-5-2-1-4-21(23)24-6-3-7-25(40-24)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-16H,(H,42,43)
InChIKeyNXSPMFBMFQBVTO-UHFFFAOYSA-N
MW619.47 g/mol
LogP8.47
Rot. Bonds7

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

1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25231522) has the molecular formula C30H17F8N3O3 and a molecular weight of 619.47 g/mol. Its IUPAC name is 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25231522
Molecular FormulaC30H17F8N3O3
Molecular Weight619.47 g/mol
Exact Mass619.11
IUPAC Name1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H17F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)44-30(37,38)23-5-2-1-4-21(23)24-6-3-7-25(40-24)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-16H,(H,42,43)
InChIKeyNXSPMFBMFQBVTO-UHFFFAOYSA-N
XLogP8.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.47
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 54674615
5-(trifluoromethyl)-1-[6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 87607517
1-[6-[2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870018
1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25231700
5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 25231699
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870740
1-[6-(2,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68872265
1-[6-(3-propan-2-yloxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58270182
1-[6-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 141242026
1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68871250
1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68869650

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25231522) is 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3C(F)(F)Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NXSPMFBMFQBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)44-30(37,38)23-5-2-1-4-21(23)24-6-3-7-25(40-24)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-16H,(H,42,43).
What are the key properties of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 619.47 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).