N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

C19H17ClF4N2O2 — CID 135331605

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESCC1(O)CCC(F)(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIInChI=1S/C19H17ClF4N2O2/c1-17(28)7-8-18(21,13-6-3-9-25-15(13)17)16(27)26-10-11-4-2-5-12(14(11)20)19(22,23)24/h2-6,9,28H,7-8,10H2,1H3,(H,26,27)
InChIKeyYPHVAVLFGVHZRJ-UHFFFAOYSA-N
MW416.80 g/mol
LogP4.24
Rot. Bonds3

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (PubChem CID 135331605) has the molecular formula C19H17ClF4N2O2 and a molecular weight of 416.80 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
PubChem CID135331605
Molecular FormulaC19H17ClF4N2O2
Molecular Weight416.80 g/mol
Exact Mass416.09
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
SMILESCC1(O)CCC(F)(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIInChI=1S/C19H17ClF4N2O2/c1-17(28)7-8-18(21,13-6-3-9-25-15(13)17)16(27)26-10-11-4-2-5-12(14(11)20)19(22,23)24/h2-6,9,28H,7-8,10H2,1H3,(H,26,27)
InChIKeyYPHVAVLFGVHZRJ-UHFFFAOYSA-N
XLogP4.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,8S)-N-[[2-chloro-4-fluoro-6-(hydroxymethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
CID 142429461
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5,8-dihydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429464
(5S,8R)-N-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-5-fluoro-8-hydroxy-6,7-dihydroquinoline-5-carboxamide
CID 155454258
N-[(2-chloro-3-fluorophenyl)methyl]-5-fluoro-8-oxo-6,7-dihydroquinoline-5-carboxamide
CID 155433596
(5R,8S)-N-[(2,4-dichlorophenyl)methyl]-5-fluorospiro[6,7-dihydroquinoline-8,2'-oxirane]-5-carboxamide
CID 155454214
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663783
(5S,8S)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
CID 142429467
(5S,8R)-8-amino-N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 153407355
N-[(4-chloro-2,6-difluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 156663751
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
CID 25119147
(5S,8R)-N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-hydroxy-8-(hydroxymethyl)-6,7-dihydroquinoline-5-carboxamide
CID 142429325
tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate
CID 155433549

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide (CID 135331605) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is CC1(O)CCC(F)(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is YPHVAVLFGVHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O2/c1-17(28)7-8-18(21,13-6-3-9-25-15(13)17)16(27)26-10-11-4-2-5-12(14(11)20)19(22,23)24/h2-6,9,28H,7-8,10H2,1H3,(H,26,27).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 416.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 135331605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).