N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H13ClF4N2O — CID 162376952

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C17H13ClF4N2O/c18-15-4-3-13(8-14(15)17(20,21)22)23-16(25)24-6-5-10-7-12(19)2-1-11(10)9-24/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyKSFINCIILCLPBF-UHFFFAOYSA-N
MW372.75 g/mol
LogP5.09
Rot. Bonds1

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162376952) has the molecular formula C17H13ClF4N2O and a molecular weight of 372.75 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162376952
Molecular FormulaC17H13ClF4N2O
Molecular Weight372.75 g/mol
Exact Mass372.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C17H13ClF4N2O/c18-15-4-3-13(8-14(15)17(20,21)22)23-16(25)24-6-5-10-7-12(19)2-1-11(10)9-24/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyKSFINCIILCLPBF-UHFFFAOYSA-N
XLogP5.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxamide
CID 162376969
N-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxido-3,4-dihydro-1H-2,6-naphthyridin-6-ium-2-carboxamide
CID 162376913
N-[3-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-1H-2,7-naphthyridin-7-ium-2-carboxamide
CID 168788207
N-(3,4-dichlorophenyl)-6-fluoro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 162376975
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 160554517
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 162206911
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902269
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162376952) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(F)ccc2C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KSFINCIILCLPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O/c18-15-4-3-13(8-14(15)17(20,21)22)23-16(25)24-6-5-10-7-12(19)2-1-11(10)9-24/h1-4,7-8H,5-6,9H2,(H,23,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 372.75 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).