(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C18H13ClF3NO3 — CID 59505722

IUPAC(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(Cl)cccc1C(F)(F)F)CC2
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-1-2-12(18(20,21)22)15(13)16(24)23-14-7-6-9-4-5-10(17(25)26)8-11(9)14/h1-5,8,14H,6-7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyADMKINYNVJCQSQ-CQSZACIVSA-N
MW383.75 g/mol
LogP4.47
Rot. Bonds3

About (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59505722) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59505722
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(Cl)cccc1C(F)(F)F)CC2
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-1-2-12(18(20,21)22)15(13)16(24)23-14-7-6-9-4-5-10(17(25)26)8-11(9)14/h1-5,8,14H,6-7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyADMKINYNVJCQSQ-CQSZACIVSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59505722) is (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](NC(=O)c1c(Cl)cccc1C(F)(F)F)CC2.
What is the InChIKey of (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ADMKINYNVJCQSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-3-1-2-12(18(20,21)22)15(13)16(24)23-14-7-6-9-4-5-10(17(25)26)8-11(9)14/h1-5,8,14H,6-7H2,(H,23,24)(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 383.75 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59505722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).