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

C33H31F3N4O4 — CID 59451950

IUPAC1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C33H31F3N4O4/c1-20-17-23(21-13-15-39(16-14-21)31(41)22-9-10-22)11-12-24(20)19-44-28-7-3-2-5-25(28)27-6-4-8-29(38-27)40-30(33(34,35)36)26(18-37-40)32(42)43/h2-8,11-12,17-18,21-22H,9-10,13-16,19H2,1H3,(H,42,43)
InChIKeyXIYFDUUSIGUMAX-UHFFFAOYSA-N
MW604.63 g/mol
LogP6.65
Rot. Bonds8

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

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59451950) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59451950
Molecular FormulaC33H31F3N4O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C33H31F3N4O4/c1-20-17-23(21-13-15-39(16-14-21)31(41)22-9-10-22)11-12-24(20)19-44-28-7-3-2-5-25(28)27-6-4-8-29(38-27)40-30(33(34,35)36)26(18-37-40)32(42)43/h2-8,11-12,17-18,21-22H,9-10,13-16,19H2,1H3,(H,42,43)
InChIKeyXIYFDUUSIGUMAX-UHFFFAOYSA-N
XLogP6.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.65
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-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59451950) is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XIYFDUUSIGUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-20-17-23(21-13-15-39(16-14-21)31(41)22-9-10-22)11-12-24(20)19-44-28-7-3-2-5-25(28)27-6-4-8-29(38-27)40-30(33(34,35)36)26(18-37-40)32(42)43/h2-8,11-12,17-18,21-22H,9-10,13-16,19H2,1H3,(H,42,43).
What are the key properties of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 604.63 g/mol, XLogP of 6.65, 8 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-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).