methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate

C20H17ClF3NO3 — CID 59505228

IUPACmethyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C20H17ClF3NO3/c1-28-19(27)13-7-6-12-8-9-17(15(12)10-13)25(11-20(22,23)24)18(26)14-4-2-3-5-16(14)21/h2-7,10,17H,8-9,11H2,1H3/t17-/m1/s1
InChIKeyDRXROKCORYKYGA-QGZVFWFLSA-N
MW411.81 g/mol
LogP4.82
Rot. Bonds4

About methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59505228) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59505228
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Namemethyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C20H17ClF3NO3/c1-28-19(27)13-7-6-12-8-9-17(15(12)10-13)25(11-20(22,23)24)18(26)14-4-2-3-5-16(14)21/h2-7,10,17H,8-9,11H2,1H3/t17-/m1/s1
InChIKeyDRXROKCORYKYGA-QGZVFWFLSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59505228) is methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is DRXROKCORYKYGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-28-19(27)13-7-6-12-8-9-17(15(12)10-13)25(11-20(22,23)24)18(26)14-4-2-3-5-16(14)21/h2-7,10,17H,8-9,11H2,1H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 411.81 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59505228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).