N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide

C27H23ClF4N2O3 — CID 86592049

IUPACN-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C(F)(F)F)N(C(=O)c2ccc(F)cc2)c2ccc(OC)cc21
InChIInChI=1S/C27H23ClF4N2O3/c1-3-25(35)33(19-10-6-17(28)7-11-19)23-15-24(27(30,31)32)34(22-13-12-20(37-2)14-21(22)23)26(36)16-4-8-18(29)9-5-16/h4-14,23-24H,3,15H2,1-2H3/t23-,24-/m1/s1
InChIKeyNRLOMQRVRULFTE-DNQXCXABSA-N
MW534.94 g/mol
LogP6.95
Rot. Bonds5

About N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide

N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide (PubChem CID 86592049) has the molecular formula C27H23ClF4N2O3 and a molecular weight of 534.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide
PubChem CID86592049
Molecular FormulaC27H23ClF4N2O3
Molecular Weight534.94 g/mol
Exact Mass534.13
IUPAC NameN-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C(F)(F)F)N(C(=O)c2ccc(F)cc2)c2ccc(OC)cc21
InChIInChI=1S/C27H23ClF4N2O3/c1-3-25(35)33(19-10-6-17(28)7-11-19)23-15-24(27(30,31)32)34(22-13-12-20(37-2)14-21(22)23)26(36)16-4-8-18(29)9-5-16/h4-14,23-24H,3,15H2,1-2H3/t23-,24-/m1/s1
InChIKeyNRLOMQRVRULFTE-DNQXCXABSA-N
XLogP6.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid
CID 58859823
2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 21092989
N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-fluorobenzoyl)-6-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 21093154
N-(4-chloro-3-methylphenyl)-N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 58859735
N-[(2R,4S)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 21093065
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 58859828
N-[(2R,4S)-6-chloro-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 21093186
N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093020
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
N-[(2R,4R)-1-benzoyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-fluorophenyl)benzamide
CID 118870759
ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 68924334

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide (CID 86592049) is N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide is CCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C(F)(F)F)N(C(=O)c2ccc(F)cc2)c2ccc(OC)cc21.
What is the InChIKey of N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide?
The InChIKey is NRLOMQRVRULFTE-DNQXCXABSA-N. The full InChI is InChI=1S/C27H23ClF4N2O3/c1-3-25(35)33(19-10-6-17(28)7-11-19)23-15-24(27(30,31)32)34(22-13-12-20(37-2)14-21(22)23)26(36)16-4-8-18(29)9-5-16/h4-14,23-24H,3,15H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide?
N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide has a molecular weight of 534.94 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide is sourced from PubChem (CID 86592049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).