4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile

C19H14F3N3O2 — CID 167314164

IUPAC4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc2ccnc(Nc3ccc(C#N)cc3C(F)(F)F)c2cc1OC
InChIInChI=1S/C19H14F3N3O2/c1-26-16-8-12-5-6-24-18(13(12)9-17(16)27-2)25-15-4-3-11(10-23)7-14(15)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyVLYLUGRBKSLYPV-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.89
Rot. Bonds4

About 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile

4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 167314164) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID167314164
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc2ccnc(Nc3ccc(C#N)cc3C(F)(F)F)c2cc1OC
InChIInChI=1S/C19H14F3N3O2/c1-26-16-8-12-5-6-24-18(13(12)9-17(16)27-2)25-15-4-3-11(10-23)7-14(15)19(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyVLYLUGRBKSLYPV-UHFFFAOYSA-N
XLogP4.89
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 150120658
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100
4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687076
2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
CID 122686095
6,7-dimethoxy-N-(1-methylpyrazol-3-yl)isoquinolin-1-amine
CID 106539080
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxybenzonitrile
CID 114400407

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile (CID 167314164) is 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile is COc1cc2ccnc(Nc3ccc(C#N)cc3C(F)(F)F)c2cc1OC.
What is the InChIKey of 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VLYLUGRBKSLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-26-16-8-12-5-6-24-18(13(12)9-17(16)27-2)25-15-4-3-11(10-23)7-14(15)19(20,21)22/h3-9H,1-2H3,(H,24,25).
What are the key properties of 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 373.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167314164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).