ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

C32H40Cl2F3N3O4 — CID 118343027

IUPACethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C32H40Cl2F3N3O4/c1-3-44-29(43)30(2)11-9-21(10-12-30)40-27(32(35,36)37)22(17-38-40)28(42)39(18-20-7-13-31(14-8-20)15-16-31)19-25(41)26-23(33)5-4-6-24(26)34/h4-6,17,20-21,25,41H,3,7-16,18-19H2,1-2H3
InChIKeyLLEGQLRPWNRVFP-UHFFFAOYSA-N
MW658.59 g/mol
LogP8.04
Rot. Bonds9

About ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 118343027) has the molecular formula C32H40Cl2F3N3O4 and a molecular weight of 658.59 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID118343027
Molecular FormulaC32H40Cl2F3N3O4
Molecular Weight658.59 g/mol
Exact Mass657.23
IUPAC Nameethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C32H40Cl2F3N3O4/c1-3-44-29(43)30(2)11-9-21(10-12-30)40-27(32(35,36)37)22(17-38-40)28(42)39(18-20-7-13-31(14-8-20)15-16-31)19-25(41)26-23(33)5-4-6-24(26)34/h4-6,17,20-21,25,41H,3,7-16,18-19H2,1-2H3
InChIKeyLLEGQLRPWNRVFP-UHFFFAOYSA-N
XLogP8.04
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118343053
4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118349789
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-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-[(4,4-dimethylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383421
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
CID 123862354
4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392548
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392307
2-(3,5-dichloro-4-pyridinyl)-N-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)-2-triethylsilyloxyethanamine;4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid;1-(4-ethoxycarbonyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylic acid;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate;ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
CID 160706239
ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate
CID 162569797
4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392528
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylpent-2-ynyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383639
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (CID 118343027) is ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is LLEGQLRPWNRVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2F3N3O4/c1-3-44-29(43)30(2)11-9-21(10-12-30)40-27(32(35,36)37)22(17-38-40)28(42)39(18-20-7-13-31(14-8-20)15-16-31)19-25(41)26-23(33)5-4-6-24(26)34/h4-6,17,20-21,25,41H,3,7-16,18-19H2,1-2H3.
What are the key properties of ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 658.59 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 118343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).