1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H28F6N4O4 — CID 46861611

IUPAC1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C32H28F6N4O4/c1-2-27(43)41-15-13-21(14-16-41)20-11-9-19(10-12-20)18-46-28-22(5-3-6-24(28)31(33,34)35)25-7-4-8-26(40-25)42-29(32(36,37)38)23(17-39-42)30(44)45/h3-12,17,21H,2,13-16,18H2,1H3,(H,44,45)
InChIKeyFTURHZAQIGFTNA-UHFFFAOYSA-N
MW646.59 g/mol
LogP7.37
Rot. Bonds8

About 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46861611) has the molecular formula C32H28F6N4O4 and a molecular weight of 646.59 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID46861611
Molecular FormulaC32H28F6N4O4
Molecular Weight646.59 g/mol
Exact Mass646.20
IUPAC Name1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C32H28F6N4O4/c1-2-27(43)41-15-13-21(14-16-41)20-11-9-19(10-12-20)18-46-28-22(5-3-6-24(28)31(33,34)35)25-7-4-8-26(40-25)42-29(32(36,37)38)23(17-39-42)30(44)45/h3-12,17,21H,2,13-16,18H2,1H3,(H,44,45)
InChIKeyFTURHZAQIGFTNA-UHFFFAOYSA-N
XLogP7.37
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 57.37
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-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46861611) is 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FTURHZAQIGFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O4/c1-2-27(43)41-15-13-21(14-16-41)20-11-9-19(10-12-20)18-46-28-22(5-3-6-24(28)31(33,34)35)25-7-4-8-26(40-25)42-29(32(36,37)38)23(17-39-42)30(44)45/h3-12,17,21H,2,13-16,18H2,1H3,(H,44,45).
What are the key properties of 1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 646.59 g/mol, XLogP of 7.37, 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-propanoylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46861611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).