4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H33Cl2F3N4O4 — CID 118383708

IUPAC4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC1(C)C(CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)c2cnn(C34CCC(C(=O)O)(CC3)CC4)c2C(F)(F)F)C1(C)C
InChIInChI=1S/C29H33Cl2F3N4O4/c1-25(2)20(26(25,3)4)15-37(14-19(39)21-17(30)12-35-13-18(21)31)23(40)16-11-36-38(22(16)29(32,33)34)28-8-5-27(6-9-28,7-10-28)24(41)42/h11-13,20H,5-10,14-15H2,1-4H3,(H,41,42)
InChIKeyOVEVAQBRILIWRX-UHFFFAOYSA-N
MW629.51 g/mol
LogP6.75
Rot. Bonds8

About 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118383708) has the molecular formula C29H33Cl2F3N4O4 and a molecular weight of 629.51 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID118383708
Molecular FormulaC29H33Cl2F3N4O4
Molecular Weight629.51 g/mol
Exact Mass628.18
IUPAC Name4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC1(C)C(CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)c2cnn(C34CCC(C(=O)O)(CC3)CC4)c2C(F)(F)F)C1(C)C
InChIInChI=1S/C29H33Cl2F3N4O4/c1-25(2)20(26(25,3)4)15-37(14-19(39)21-17(30)12-35-13-18(21)31)23(40)16-11-36-38(22(16)29(32,33)34)28-8-5-27(6-9-28,7-10-28)24(41)42/h11-13,20H,5-10,14-15H2,1-4H3,(H,41,42)
InChIKeyOVEVAQBRILIWRX-UHFFFAOYSA-N
XLogP6.75
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[(1-fluorocyclopentyl)methyl-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 118382917
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
trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid
CID 144910910
trans-(1S,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,2-dimethylcyclohexane-1-carboxylic acid
CID 118383034
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
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-[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-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399031
(1R,2R,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118382922
(1S,2R,4S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-fluoro-2-methylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118383365

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118383708) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid is CC1(C)C(CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)c2cnn(C34CCC(C(=O)O)(CC3)CC4)c2C(F)(F)F)C1(C)C.
What is the InChIKey of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is OVEVAQBRILIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2F3N4O4/c1-25(2)20(26(25,3)4)15-37(14-19(39)21-17(30)12-35-13-18(21)31)23(40)16-11-36-38(22(16)29(32,33)34)28-8-5-27(6-9-28,7-10-28)24(41)42/h11-13,20H,5-10,14-15H2,1-4H3,(H,41,42).
What are the key properties of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 629.51 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(2,2,3,3-tetramethylcyclopropyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).