N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H17F3N4O2 — CID 169116159

IUPACN-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1ccncc1NC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H17F3N4O2/c24-23(25,26)18-2-5-19(6-3-18)32-20-4-1-15-8-10-30(14-17(15)11-20)22(31)29-21-13-28-9-7-16(21)12-27/h1-7,9,11,13H,8,10,14H2,(H,29,31)
InChIKeyBAVZOEBWMSXALF-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.35
Rot. Bonds3

About N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 169116159) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID169116159
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC NameN-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1ccncc1NC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H17F3N4O2/c24-23(25,26)18-2-5-19(6-3-18)32-20-4-1-15-8-10-30(14-17(15)11-20)22(31)29-21-13-28-9-7-16(21)12-27/h1-7,9,11,13H,8,10,14H2,(H,29,31)
InChIKeyBAVZOEBWMSXALF-UHFFFAOYSA-N
XLogP5.35
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 169116159) is N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#Cc1ccncc1NC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BAVZOEBWMSXALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c24-23(25,26)18-2-5-19(6-3-18)32-20-4-1-15-8-10-30(14-17(15)11-20)22(31)29-21-13-28-9-7-16(21)12-27/h1-7,9,11,13H,8,10,14H2,(H,29,31).
What are the key properties of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 169116159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).