ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate

C28H35Cl2F3N4O4 — CID 118383385

IUPACethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC1(C)C
InChIInChI=1S/C28H35Cl2F3N4O4/c1-7-41-25(40)18-9-8-16(10-27(18,5)6)37-23(28(31,32)33)17(11-35-37)24(39)36(15-26(2,3)4)14-21(38)22-19(29)12-34-13-20(22)30/h11-13,16,18H,7-10,14-15H2,1-6H3
InChIKeyLNTWUPZEGHFBIX-UHFFFAOYSA-N
MW619.51 g/mol
LogP6.91
Rot. Bonds8

About ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate

ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 118383385) has the molecular formula C28H35Cl2F3N4O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID118383385
Molecular FormulaC28H35Cl2F3N4O4
Molecular Weight619.51 g/mol
Exact Mass618.20
IUPAC Nameethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC1(C)C
InChIInChI=1S/C28H35Cl2F3N4O4/c1-7-41-25(40)18-9-8-16(10-27(18,5)6)37-23(28(31,32)33)17(11-35-37)24(39)36(15-26(2,3)4)14-21(38)22-19(29)12-34-13-20(22)30/h11-13,16,18H,7-10,14-15H2,1-6H3
InChIKeyLNTWUPZEGHFBIX-UHFFFAOYSA-N
XLogP6.91
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(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
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]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
(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
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-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118382967
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]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593
2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid
CID 123342240
4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 123652913
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-[[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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate (CID 118383385) is ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC1(C)C.
What is the InChIKey of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is LNTWUPZEGHFBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2F3N4O4/c1-7-41-25(40)18-9-8-16(10-27(18,5)6)37-23(28(31,32)33)17(11-35-37)24(39)36(15-26(2,3)4)14-21(38)22-19(29)12-34-13-20(22)30/h11-13,16,18H,7-10,14-15H2,1-6H3.
What are the key properties of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate?
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 619.51 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 118383385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).