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

C31H21F6N3O4 — CID 42633347

IUPAC1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H21F6N3O4/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42/h2-16H,17H2,1H3,(H,41,42)
InChIKeyYNDMDCJWXXDPFE-UHFFFAOYSA-N
MW613.51 g/mol
LogP8.10
Rot. Bonds8

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

1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 42633347) has the molecular formula C31H21F6N3O4 and a molecular weight of 613.51 g/mol. Its IUPAC name is 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID42633347
Molecular FormulaC31H21F6N3O4
Molecular Weight613.51 g/mol
Exact Mass613.14
IUPAC Name1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H21F6N3O4/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42/h2-16H,17H2,1H3,(H,41,42)
InChIKeyYNDMDCJWXXDPFE-UHFFFAOYSA-N
XLogP8.10
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 42633347) is 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is YNDMDCJWXXDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3O4/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42/h2-16H,17H2,1H3,(H,41,42).
What are the key properties of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 613.51 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 42633347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).