6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C25H19ClF4N2O3 — CID 165389738

IUPAC6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccccc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H19ClF4N2O3/c26-20-7-5-14(11-21(20)27)24(34)32-18-6-8-22-16(10-18)9-17(13-35-22)23(33)31-12-15-3-1-2-4-19(15)25(28,29)30/h1-8,10-11,17H,9,12-13H2,(H,31,33)(H,32,34)
InChIKeyWCOHTLSYWASVBY-UHFFFAOYSA-N
MW506.88 g/mol
LogP5.62
Rot. Bonds5

About 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 165389738) has the molecular formula C25H19ClF4N2O3 and a molecular weight of 506.88 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID165389738
Molecular FormulaC25H19ClF4N2O3
Molecular Weight506.88 g/mol
Exact Mass506.10
IUPAC Name6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccccc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H19ClF4N2O3/c26-20-7-5-14(11-21(20)27)24(34)32-18-6-8-22-16(10-18)9-17(13-35-22)23(33)31-12-15-3-1-2-4-19(15)25(28,29)30/h1-8,10-11,17H,9,12-13H2,(H,31,33)(H,32,34)
InChIKeyWCOHTLSYWASVBY-UHFFFAOYSA-N
XLogP5.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 165389743
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091521
(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51546919
(3R)-6-chloro-N-[4-(furan-3-carbonylamino)-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51958692
(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091127
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
(3S)-N-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9244994
6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
(3R)-6-[(4-chlorobenzoyl)amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091533
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 165389738) is 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccccc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WCOHTLSYWASVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O3/c26-20-7-5-14(11-21(20)27)24(34)32-18-6-8-22-16(10-18)9-17(13-35-22)23(33)31-12-15-3-1-2-4-19(15)25(28,29)30/h1-8,10-11,17H,9,12-13H2,(H,31,33)(H,32,34).
What are the key properties of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 506.88 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 165389738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).