1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H36F3N5O4 — CID 59452069

IUPAC1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCN(CC)C(=O)N1CCC(c2ccc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C34H36F3N5O4/c1-4-40(5-2)33(45)41-17-15-25(16-18-41)24-12-10-23(11-13-24)21-46-29-14-9-22(3)19-26(29)28-7-6-8-30(39-28)42-31(34(35,36)37)27(20-38-42)32(43)44/h6-14,19-20,25H,4-5,15-18,21H2,1-3H3,(H,43,44)
InChIKeyUHQBHOAAQXNVFS-UHFFFAOYSA-N
MW635.69 g/mol
LogP7.18
Rot. Bonds9

About 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452069) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452069
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Name1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCN(CC)C(=O)N1CCC(c2ccc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C34H36F3N5O4/c1-4-40(5-2)33(45)41-17-15-25(16-18-41)24-12-10-23(11-13-24)21-46-29-14-9-22(3)19-26(29)28-7-6-8-30(39-28)42-31(34(35,36)37)27(20-38-42)32(43)44/h6-14,19-20,25H,4-5,15-18,21H2,1-3H3,(H,43,44)
InChIKeyUHQBHOAAQXNVFS-UHFFFAOYSA-N
XLogP7.18
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452069) is 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCN(CC)C(=O)N1CCC(c2ccc(COc3ccc(C)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UHQBHOAAQXNVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-4-40(5-2)33(45)41-17-15-25(16-18-41)24-12-10-23(11-13-24)21-46-29-14-9-22(3)19-26(29)28-7-6-8-30(39-28)42-31(34(35,36)37)27(20-38-42)32(43)44/h6-14,19-20,25H,4-5,15-18,21H2,1-3H3,(H,43,44).
What are the key properties of 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 635.69 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-[1-(diethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).