3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide

C25H20F3N3O2 — CID 166552466

IUPAC3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide
SMILESCOc1cc2cc(C(=O)N[C@@H](C)c3ccccn3)ccc2c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H20F3N3O2/c1-15(21-5-3-4-12-29-21)30-24(32)17-8-11-20-18(13-17)14-22(33-2)31-23(20)16-6-9-19(10-7-16)25(26,27)28/h3-15H,1-2H3,(H,30,32)/t15-/m0/s1
InChIKeyLAQPDYOQOBRLCQ-HNNXBMFYSA-N
MW451.45 g/mol
LogP5.82
Rot. Bonds5

About 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide

3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide (PubChem CID 166552466) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide
PubChem CID166552466
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide
SMILESCOc1cc2cc(C(=O)N[C@@H](C)c3ccccn3)ccc2c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H20F3N3O2/c1-15(21-5-3-4-12-29-21)30-24(32)17-8-11-20-18(13-17)14-22(33-2)31-23(20)16-6-9-19(10-7-16)25(26,27)28/h3-15H,1-2H3,(H,30,32)/t15-/m0/s1
InChIKeyLAQPDYOQOBRLCQ-HNNXBMFYSA-N
XLogP5.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-N-(1-pyridin-2-ylethyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 175159865
6-methoxy-N-(1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213963
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
6-methoxy-N-(1-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 24645455
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]furo[3,4-c]quinoline-8-carboxamide
CID 176741241
2-methyl-4-oxo-N-[(1R)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide
CID 176741221
N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide
CID 166552484
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
3-methoxy-4-(2-methylpropoxy)-N-(1-pyridin-2-ylethyl)benzamide
CID 112758953
N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 147223131
4-hexoxy-3-methoxy-N-(1-pyridin-2-ylethyl)benzamide
CID 55334786
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-c][1,8]naphthyridine-8-carboxamide
CID 176741324

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide (CID 166552466) is 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide is COc1cc2cc(C(=O)N[C@@H](C)c3ccccn3)ccc2c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide?
The InChIKey is LAQPDYOQOBRLCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15(21-5-3-4-12-29-21)30-24(32)17-8-11-20-18(13-17)14-22(33-2)31-23(20)16-6-9-19(10-7-16)25(26,27)28/h3-15H,1-2H3,(H,30,32)/t15-/m0/s1.
What are the key properties of 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide?
3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 166552466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).