1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C36H41F3N4O4 — CID 118626282

IUPAC1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2(C)C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C36H41F3N4O4/c1-4-22-19-25(12-13-26(22)23-14-17-42(18-15-23)33(44)24-10-11-24)47-21-29-27(7-6-16-35(29,2)3)30-8-5-9-31(41-30)43-32(36(37,38)39)28(20-40-43)34(45)46/h5,8-9,12-13,19-20,23-24H,4,6-7,10-11,14-18,21H2,1-3H3,(H,45,46)
InChIKeyBHKWPWKZKLOKCX-UHFFFAOYSA-N
MW650.74 g/mol
LogP7.71
Rot. Bonds9

About 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626282) has the molecular formula C36H41F3N4O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118626282
Molecular FormulaC36H41F3N4O4
Molecular Weight650.74 g/mol
Exact Mass650.31
IUPAC Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2(C)C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C36H41F3N4O4/c1-4-22-19-25(12-13-26(22)23-14-17-42(18-15-23)33(44)24-10-11-24)47-21-29-27(7-6-16-35(29,2)3)30-8-5-9-31(41-30)43-32(36(37,38)39)28(20-40-43)34(45)46/h5,8-9,12-13,19-20,23-24H,4,6-7,10-11,14-18,21H2,1-3H3,(H,45,46)
InChIKeyBHKWPWKZKLOKCX-UHFFFAOYSA-N
XLogP7.71
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626282) is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2(C)C)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BHKWPWKZKLOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O4/c1-4-22-19-25(12-13-26(22)23-14-17-42(18-15-23)33(44)24-10-11-24)47-21-29-27(7-6-16-35(29,2)3)30-8-5-9-31(41-30)43-32(36(37,38)39)28(20-40-43)34(45)46/h5,8-9,12-13,19-20,23-24H,4,6-7,10-11,14-18,21H2,1-3H3,(H,45,46).
What are the key properties of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 650.74 g/mol, XLogP of 7.71, 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-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).