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

C34H37F3N4O4 — CID 118626304

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

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626304) has the molecular formula C34H37F3N4O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 118626304
• Molecular Formula: C34H37F3N4O4
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CCc1cc(OCC2=C(c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)CCCC2)ccc1C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C34H37F3N4O4/c1-2-21-18-25(12-13-26(21)22-14-16-40(17-15-22)32(42)23-10-11-23)45-20-24-6-3-4-7-27(24)29-8-5-9-30(39-29)41-31(34(35,36)37)28(19-38-41)33(43)44/h5,8-9,12-13,18-19,22-23H,2-4,6-7,10-11,14-17,20H2,1H3,(H,43,44)
• InChIKey: YXXRNZRFKTUPPI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-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]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626304) is 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-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]cyclohexen-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]cyclohexen-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)ccc1C1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is YXXRNZRFKTUPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O4/c1-2-21-18-25(12-13-26(21)22-14-16-40(17-15-22)32(42)23-10-11-23)45-20-24-6-3-4-7-27(24)29-8-5-9-30(39-29)41-31(34(35,36)37)28(19-38-41)33(43)44/h5,8-9,12-13,18-19,22-23H,2-4,6-7,10-11,14-17,20H2,1H3,(H,43,44).

What are the key properties of 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 622.69 g/mol, XLogP of 7.07, 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]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).