4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C27H21F6N3O2 — CID 44524669

IUPAC4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc3c(c2)CCC(=O)N3)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H21F6N3O2/c28-26(29,30)22-4-2-1-3-19(22)16-36(20-7-5-18(15-34)23(14-20)27(31,32)33)11-12-38-21-8-9-24-17(13-21)6-10-25(37)35-24/h1-5,7-9,13-14H,6,10-12,16H2,(H,35,37)
InChIKeyYTPPDNLBOYGDJW-UHFFFAOYSA-N
MW533.47 g/mol
LogP6.57
Rot. Bonds7

About 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44524669) has the molecular formula C27H21F6N3O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44524669
Molecular FormulaC27H21F6N3O2
Molecular Weight533.47 g/mol
Exact Mass533.15
IUPAC Name4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc3c(c2)CCC(=O)N3)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H21F6N3O2/c28-26(29,30)22-4-2-1-3-19(22)16-36(20-7-5-18(15-34)23(14-20)27(31,32)33)11-12-38-21-8-9-24-17(13-21)6-10-25(37)35-24/h1-5,7-9,13-14H,6,10-12,16H2,(H,35,37)
InChIKeyYTPPDNLBOYGDJW-UHFFFAOYSA-N
XLogP6.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

Np-10679
CID 162623707
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
N-naphthalen-2-yl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 36507480
N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
CID 44524658
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
CID 44525573
N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
CID 44528849
N-[4-[3-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propoxy]phenyl]butanamide
CID 44528868
N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
CID 44529100
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
1-Benzyl-6-(3-morpholin-4-ylpropoxy)-3,4-dihydroquinolin-2-one
CID 86301464
1-Benzyl-6-(4-morpholin-4-ylbutoxy)-3,4-dihydroquinolin-2-one
CID 86301465

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44524669) is 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc3c(c2)CCC(=O)N3)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YTPPDNLBOYGDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O2/c28-26(29,30)22-4-2-1-3-19(22)16-36(20-7-5-18(15-34)23(14-20)27(31,32)33)11-12-38-21-8-9-24-17(13-21)6-10-25(37)35-24/h1-5,7-9,13-14H,6,10-12,16H2,(H,35,37).
What are the key properties of 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 533.47 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44524669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).