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

C19H15ClF3NO3 — CID 59505255

IUPAC(3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C19H15ClF3NO3/c20-15-4-2-1-3-13(15)17(25)24(10-19(21,22)23)16-8-7-11-5-6-12(18(26)27)9-14(11)16/h1-6,9,16H,7-8,10H2,(H,26,27)/t16-/m1/s1
InChIKeyDODQNRIJWXNAES-MRXNPFEDSA-N
MW397.78 g/mol
LogP4.73
Rot. Bonds4

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

(3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59505255) has the molecular formula C19H15ClF3NO3 and a molecular weight of 397.78 g/mol. Its IUPAC name is (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59505255
Molecular FormulaC19H15ClF3NO3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name(3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C19H15ClF3NO3/c20-15-4-2-1-3-13(15)17(25)24(10-19(21,22)23)16-8-7-11-5-6-12(18(26)27)9-14(11)16/h1-6,9,16H,7-8,10H2,(H,26,27)/t16-/m1/s1
InChIKeyDODQNRIJWXNAES-MRXNPFEDSA-N
XLogP4.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59505255) is (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](N(CC(F)(F)F)C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is DODQNRIJWXNAES-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClF3NO3/c20-15-4-2-1-3-13(15)17(25)24(10-19(21,22)23)16-8-7-11-5-6-12(18(26)27)9-14(11)16/h1-6,9,16H,7-8,10H2,(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 397.78 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chlorobenzoyl)-(2,2,2-trifluoroethyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59505255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).