1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H30F4N4O5 — CID 59451977

IUPAC1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(c2ccc(COc3c(F)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C32H30F4N4O5/c1-3-44-31(43)39-14-12-20(13-15-39)21-10-11-22(19(2)16-21)18-45-28-23(6-4-7-25(28)33)26-8-5-9-27(38-26)40-29(32(34,35)36)24(17-37-40)30(41)42/h4-11,16-17,20H,3,12-15,18H2,1-2H3,(H,41,42)
InChIKeyOLIXEICDWMFTKR-UHFFFAOYSA-N
MW626.61 g/mol
LogP7.01
Rot. Bonds8

About 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59451977) has the molecular formula C32H30F4N4O5 and a molecular weight of 626.61 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59451977
Molecular FormulaC32H30F4N4O5
Molecular Weight626.61 g/mol
Exact Mass626.22
IUPAC Name1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(c2ccc(COc3c(F)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C32H30F4N4O5/c1-3-44-31(43)39-14-12-20(13-15-39)21-10-11-22(19(2)16-21)18-45-28-23(6-4-7-25(28)33)26-8-5-9-27(38-26)40-29(32(34,35)36)24(17-37-40)30(41)42/h4-11,16-17,20H,3,12-15,18H2,1-2H3,(H,41,42)
InChIKeyOLIXEICDWMFTKR-UHFFFAOYSA-N
XLogP7.01
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59451977) is 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)N1CCC(c2ccc(COc3c(F)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OLIXEICDWMFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O5/c1-3-44-31(43)39-14-12-20(13-15-39)21-10-11-22(19(2)16-21)18-45-28-23(6-4-7-25(28)33)26-8-5-9-27(38-26)40-29(32(34,35)36)24(17-37-40)30(41)42/h4-11,16-17,20H,3,12-15,18H2,1-2H3,(H,41,42).
What are the key properties of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 626.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]-3-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).