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

C30H36Cl2F3N3O4 — CID 118343053

IUPAC4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C30H36Cl2F3N3O4/c1-28(27(41)42)9-7-19(8-10-28)38-25(30(33,34)35)20(15-36-38)26(40)37(16-18-5-11-29(12-6-18)13-14-29)17-23(39)24-21(31)3-2-4-22(24)32/h2-4,15,18-19,23,39H,5-14,16-17H2,1H3,(H,41,42)
InChIKeyCCVXRBRJZJUXNO-UHFFFAOYSA-N
MW630.54 g/mol
LogP7.56
Rot. Bonds8

About 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

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 (PubChem CID 118343053) has the molecular formula C30H36Cl2F3N3O4 and a molecular weight of 630.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID118343053
Molecular FormulaC30H36Cl2F3N3O4
Molecular Weight630.54 g/mol
Exact Mass629.20
IUPAC Name4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C30H36Cl2F3N3O4/c1-28(27(41)42)9-7-19(8-10-28)38-25(30(33,34)35)20(15-36-38)26(40)37(16-18-5-11-29(12-6-18)13-14-29)17-23(39)24-21(31)3-2-4-22(24)32/h2-4,15,18-19,23,39H,5-14,16-17H2,1H3,(H,41,42)
InChIKeyCCVXRBRJZJUXNO-UHFFFAOYSA-N
XLogP7.56
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[[(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-(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-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392307
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-[[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
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-[[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-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC3CCC4(CC3)CC4)CC(O)c3c(Cl)cccc3Cl)c2C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is CCVXRBRJZJUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2F3N3O4/c1-28(27(41)42)9-7-19(8-10-28)38-25(30(33,34)35)20(15-36-38)26(40)37(16-18-5-11-29(12-6-18)13-14-29)17-23(39)24-21(31)3-2-4-22(24)32/h2-4,15,18-19,23,39H,5-14,16-17H2,1H3,(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 630.54 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118343053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).