(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid

C18H13ClF3NO4 — CID 59505558

IUPAC(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESO=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)O)cc21)c1ccccc1Cl
InChIInChI=1S/C18H13ClF3NO4/c19-13-4-2-1-3-9(13)16(24)23-14-5-6-27-15-8-12(18(20,21)22)10(17(25)26)7-11(14)15/h1-4,7-8,14H,5-6H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyXEKFSQJCCMAVMO-CQSZACIVSA-N
MW399.75 g/mol
LogP4.31
Rot. Bonds3

About (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid

(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 59505558) has the molecular formula C18H13ClF3NO4 and a molecular weight of 399.75 g/mol. Its IUPAC name is (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID59505558
Molecular FormulaC18H13ClF3NO4
Molecular Weight399.75 g/mol
Exact Mass399.05
IUPAC Name(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESO=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)O)cc21)c1ccccc1Cl
InChIInChI=1S/C18H13ClF3NO4/c19-13-4-2-1-3-9(13)16(24)23-14-5-6-27-15-8-12(18(20,21)22)10(17(25)26)7-11(14)15/h1-4,7-8,14H,5-6H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyXEKFSQJCCMAVMO-CQSZACIVSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.75
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(4R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 59505484
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide
CID 107028267
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-6-fluorobenzamide
CID 51173221
2-chloro-N-[3-(3,4-dihydro-2H-chromen-4-ylamino)-3-oxopropyl]benzamide
CID 17468818
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2,3,4-trifluorobenzamide
CID 108742241
2-benzoyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108757445
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 30133677
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 171601083

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 59505558) is (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid is O=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)O)cc21)c1ccccc1Cl.
What is the InChIKey of (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is XEKFSQJCCMAVMO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13ClF3NO4/c19-13-4-2-1-3-9(13)16(24)23-14-5-6-27-15-8-12(18(20,21)22)10(17(25)26)7-11(14)15/h1-4,7-8,14H,5-6H2,(H,23,24)(H,25,26)/t14-/m1/s1.
What are the key properties of (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid?
(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 399.75 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 59505558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).