4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C28H29Cl2F4N3O4 — CID 140689044

About 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 140689044) has the molecular formula C28H29Cl2F4N3O4 and a molecular weight of 618.46 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 140689044
• Molecular Formula: C28H29Cl2F4N3O4
• Molecular Weight: 618.46 g/mol
• Exact Mass: 617.15
• IUPAC Name: 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)cccc3Cl)C3(F)CC4(CC4)C3)c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H29Cl2F4N3O4/c1-25(24(40)41)7-5-15(6-8-25)37-22(28(32,33)34)16(12-35-37)23(39)36-20(27(31)13-26(14-27)9-10-26)11-19(38)21-17(29)3-2-4-18(21)30/h2-4,12,15,20H,5-11,13-14H2,1H3,(H,36,39)(H,40,41)
• InChIKey: HRVGCROJDNXDAZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.46
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 140689044) is 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)cccc3Cl)C3(F)CC4(CC4)C3)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HRVGCROJDNXDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F4N3O4/c1-25(24(40)41)7-5-15(6-8-25)37-22(28(32,33)34)16(12-35-37)23(39)36-20(27(31)13-26(14-27)9-10-26)11-19(38)21-17(29)3-2-4-18(21)30/h2-4,12,15,20H,5-11,13-14H2,1H3,(H,36,39)(H,40,41).

What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 618.46 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2,6-dichlorophenyl)-1-(5-fluorospiro[2.3]hexan-5-yl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 140689044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).