2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid

C29H34ClF3N2O2 — CID 155697118

IUPAC2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C)CC2(c2ccc(Nc3cc(NC4CCCC4C(=O)O)cc(C(F)(F)F)c3)c(Cl)c2)C1
InChIInChI=1S/C29H34ClF3N2O2/c1-16-8-19-9-17(2)15-28(19,14-16)18-6-7-26(24(30)12-18)35-22-11-20(29(31,32)33)10-21(13-22)34-25-5-3-4-23(25)27(36)37/h6-7,10-13,16-17,19,23,25,34-35H,3-5,8-9,14-15H2,1-2H3,(H,36,37)
InChIKeyLKEZJSJVNFAPEZ-UHFFFAOYSA-N
MW535.05 g/mol
LogP8.48
Rot. Bonds6

About 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid

2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (PubChem CID 155697118) has the molecular formula C29H34ClF3N2O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
PubChem CID155697118
Molecular FormulaC29H34ClF3N2O2
Molecular Weight535.05 g/mol
Exact Mass534.23
IUPAC Name2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C)CC2(c2ccc(Nc3cc(NC4CCCC4C(=O)O)cc(C(F)(F)F)c3)c(Cl)c2)C1
InChIInChI=1S/C29H34ClF3N2O2/c1-16-8-19-9-17(2)15-28(19,14-16)18-6-7-26(24(30)12-18)35-22-11-20(29(31,32)33)10-21(13-22)34-25-5-3-4-23(25)27(36)37/h6-7,10-13,16-17,19,23,25,34-35H,3-5,8-9,14-15H2,1-2H3,(H,36,37)
InChIKeyLKEZJSJVNFAPEZ-UHFFFAOYSA-N
XLogP8.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[3-[4-(1-Adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 168093470
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
CID 155697102

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (CID 155697118) is 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is CC1CC2CC(C)CC2(c2ccc(Nc3cc(NC4CCCC4C(=O)O)cc(C(F)(F)F)c3)c(Cl)c2)C1.
What is the InChIKey of 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The InChIKey is LKEZJSJVNFAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N2O2/c1-16-8-19-9-17(2)15-28(19,14-16)18-6-7-26(24(30)12-18)35-22-11-20(29(31,32)33)10-21(13-22)34-25-5-3-4-23(25)27(36)37/h6-7,10-13,16-17,19,23,25,34-35H,3-5,8-9,14-15H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid has a molecular weight of 535.05 g/mol, XLogP of 8.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155697118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).