4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid

C29H35Cl2F3N3O5+ — CID 162569898

IUPAC4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CN(CC2CC(C)(C)O2)C(=O)C2=CN/[N+](=C/C3CCC(C)(C(=O)O)CC3)C2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C29H34Cl2F3N3O5/c1-16-9-20(30)23(21(31)10-16)22(38)15-36(14-18-11-27(2,3)42-18)25(39)19-12-35-37(24(19)29(32,33)34)13-17-5-7-28(4,8-6-17)26(40)41/h9-10,12-13,17-18,24H,5-8,11,14-15H2,1-4H3,(H-,35,39,40,41)/p+1/b37-13+
InChIKeyQBFTXQJJMJZNQP-WMJGVATBSA-O
MW633.52 g/mol
LogP5.58
Rot. Bonds8

About 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid

4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 162569898) has the molecular formula C29H35Cl2F3N3O5+ and a molecular weight of 633.52 g/mol. Its IUPAC name is 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID162569898
Molecular FormulaC29H35Cl2F3N3O5+
Molecular Weight633.52 g/mol
Exact Mass632.19
IUPAC Name4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CN(CC2CC(C)(C)O2)C(=O)C2=CN/[N+](=C/C3CCC(C)(C(=O)O)CC3)C2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C29H34Cl2F3N3O5/c1-16-9-20(30)23(21(31)10-16)22(38)15-36(14-18-11-27(2,3)42-18)25(39)19-12-35-37(24(19)29(32,33)34)13-17-5-7-28(4,8-6-17)26(40)41/h9-10,12-13,17-18,24H,5-8,11,14-15H2,1-4H3,(H-,35,39,40,41)/p+1/b37-13+
InChIKeyQBFTXQJJMJZNQP-WMJGVATBSA-O
XLogP5.58
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466427
4-[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383813
4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383139
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
4-[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383574
4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383575
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383399
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-ethoxyethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399026
4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid
CID 123702583
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-[(4,4-dimethylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383421
4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383031

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 162569898) is 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CN(CC2CC(C)(C)O2)C(=O)C2=CN/[N+](=C/C3CCC(C)(C(=O)O)CC3)C2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QBFTXQJJMJZNQP-WMJGVATBSA-O. The full InChI is InChI=1S/C29H34Cl2F3N3O5/c1-16-9-20(30)23(21(31)10-16)22(38)15-36(14-18-11-27(2,3)42-18)25(39)19-12-35-37(24(19)29(32,33)34)13-17-5-7-28(4,8-6-17)26(40)41/h9-10,12-13,17-18,24H,5-8,11,14-15H2,1-4H3,(H-,35,39,40,41)/p+1/b37-13+.
What are the key properties of 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 633.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162569898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).