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

C35H39F3N4O4 — CID 118626235

IUPAC1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C35H39F3N4O4/c1-3-22-18-25(12-13-26(22)23-14-16-41(17-15-23)33(43)24-10-11-24)46-20-29-21(2)6-4-7-27(29)30-8-5-9-31(40-30)42-32(35(36,37)38)28(19-39-42)34(44)45/h5,8-9,12-13,18-19,21,23-24H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,44,45)
InChIKeyBSBQDUABNFPDND-UHFFFAOYSA-N
MW636.72 g/mol
LogP7.32
Rot. Bonds9

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

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626235) has the molecular formula C35H39F3N4O4 and a molecular weight of 636.72 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118626235
Molecular FormulaC35H39F3N4O4
Molecular Weight636.72 g/mol
Exact Mass636.29
IUPAC Name1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C35H39F3N4O4/c1-3-22-18-25(12-13-26(22)23-14-16-41(17-15-23)33(43)24-10-11-24)46-20-29-21(2)6-4-7-27(29)30-8-5-9-31(40-30)42-32(35(36,37)38)28(19-39-42)34(44)45/h5,8-9,12-13,18-19,21,23-24H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,44,45)
InChIKeyBSBQDUABNFPDND-UHFFFAOYSA-N
XLogP7.32
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-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-methylcyclohexen-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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626235) is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-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-methylcyclohexen-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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2C)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BSBQDUABNFPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O4/c1-3-22-18-25(12-13-26(22)23-14-16-41(17-15-23)33(43)24-10-11-24)46-20-29-21(2)6-4-7-27(29)30-8-5-9-31(40-30)42-32(35(36,37)38)28(19-39-42)34(44)45/h5,8-9,12-13,18-19,21,23-24H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,44,45).
What are the key properties of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 636.72 g/mol, XLogP of 7.32, 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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).