4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

C31H26F7N3O6 — CID 18007777

IUPAC4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24FN3O2.2C2HF3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21;2*3-2(4,5)1(6)7/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyONWZBCUVJDXWAF-UHFFFAOYSA-N
MW669.55 g/mol
LogP7.22
Rot. Bonds5

About 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18007777) has the molecular formula C31H26F7N3O6 and a molecular weight of 669.55 g/mol. Its IUPAC name is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID18007777
Molecular FormulaC31H26F7N3O6
Molecular Weight669.55 g/mol
Exact Mass669.17
IUPAC Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24FN3O2.2C2HF3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21;2*3-2(4,5)1(6)7/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32);2*(H,6,7)
InChIKeyONWZBCUVJDXWAF-UHFFFAOYSA-N
XLogP7.22
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.55
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
US11866436, Example 116
CID 164915063
US11866436, Example 93
CID 164915133
US11866436, Example 133
CID 164915105
US11866436, Example 179
CID 164915177
US11866436, Example 180
CID 164915258
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526149
(S)-N-(1-(3-fluorophenyl) ethyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363600
N-(1-(3-fluorophenyl)ethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363602
N-(1-(3,5-difluorophenyl) ethyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363620
(S)-N-(1-(3,5-difluorophenyl) ethyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363774

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 18007777) is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is CC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ONWZBCUVJDXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2.2C2HF3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21;2*3-2(4,5)1(6)7/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32);2*(H,6,7).
What are the key properties of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 669.55 g/mol, XLogP of 7.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18007777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).