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

C25H18Cl2F4N2O3 — CID 165389743

IUPAC6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccc(Cl)cc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H18Cl2F4N2O3/c26-17-3-1-14(19(10-17)25(29,30)31)11-32-23(34)16-7-15-8-18(4-6-22(15)36-12-16)33-24(35)13-2-5-20(27)21(28)9-13/h1-6,8-10,16H,7,11-12H2,(H,32,34)(H,33,35)
InChIKeyMDAVLPHVQGDABU-UHFFFAOYSA-N
MW541.33 g/mol
LogP6.27
Rot. Bonds5

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

6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 165389743) has the molecular formula C25H18Cl2F4N2O3 and a molecular weight of 541.33 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID165389743
Molecular FormulaC25H18Cl2F4N2O3
Molecular Weight541.33 g/mol
Exact Mass540.06
IUPAC Name6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccc(Cl)cc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H18Cl2F4N2O3/c26-17-3-1-14(19(10-17)25(29,30)31)11-32-23(34)16-7-15-8-18(4-6-22(15)36-12-16)33-24(35)13-2-5-20(27)21(28)9-13/h1-6,8-10,16H,7,11-12H2,(H,32,34)(H,33,35)
InChIKeyMDAVLPHVQGDABU-UHFFFAOYSA-N
XLogP6.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.33
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 165389738
(3R)-6-chloro-N-[4-(furan-3-carbonylamino)-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51958692
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091521
(3S)-N-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9244994
(3R)-6-[(4-chlorobenzoyl)amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091533
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
6-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46616259
6-[(3-chlorobenzoyl)amino]-N-cyclopentyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123481
(3R)-6-[(4-chlorobenzoyl)amino]-N-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091522

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 165389743) is 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1ccc2c(c1)CC(C(=O)NCc1ccc(Cl)cc1C(F)(F)F)CO2)c1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MDAVLPHVQGDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F4N2O3/c26-17-3-1-14(19(10-17)25(29,30)31)11-32-23(34)16-7-15-8-18(4-6-22(15)36-12-16)33-24(35)13-2-5-20(27)21(28)9-13/h1-6,8-10,16H,7,11-12H2,(H,32,34)(H,33,35).
What are the key properties of 6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-[(4-chloro-3-fluorobenzoyl)amino]-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 541.33 g/mol, XLogP of 6.27, 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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 165389743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).