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

C32H28F6N4O5 — CID 59452104

IUPAC1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C32H28F6N4O5/c1-2-46-30(45)41-14-12-21(13-15-41)20-8-6-19(7-9-20)18-47-26-11-10-22(31(33,34)35)16-23(26)25-4-3-5-27(40-25)42-28(32(36,37)38)24(17-39-42)29(43)44/h3-11,16-17,21H,2,12-15,18H2,1H3,(H,43,44)
InChIKeyFOYDNAHIFIMBOQ-UHFFFAOYSA-N
MW662.59 g/mol
LogP7.59
Rot. Bonds8

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

1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452104) has the molecular formula C32H28F6N4O5 and a molecular weight of 662.59 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452104
Molecular FormulaC32H28F6N4O5
Molecular Weight662.59 g/mol
Exact Mass662.20
IUPAC Name1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C32H28F6N4O5/c1-2-46-30(45)41-14-12-21(13-15-41)20-8-6-19(7-9-20)18-47-26-11-10-22(31(33,34)35)16-23(26)25-4-3-5-27(40-25)42-28(32(36,37)38)24(17-39-42)29(43)44/h3-11,16-17,21H,2,12-15,18H2,1H3,(H,43,44)
InChIKeyFOYDNAHIFIMBOQ-UHFFFAOYSA-N
XLogP7.59
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.59
LogP ≤ 57.59
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)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452104) is 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FOYDNAHIFIMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O5/c1-2-46-30(45)41-14-12-21(13-15-41)20-8-6-19(7-9-20)18-47-26-11-10-22(31(33,34)35)16-23(26)25-4-3-5-27(40-25)42-28(32(36,37)38)24(17-39-42)29(43)44/h3-11,16-17,21H,2,12-15,18H2,1H3,(H,43,44).
What are the key properties of 1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-ethoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 662.59 g/mol, XLogP of 7.59, 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)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).