(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H19F6N5O2 — CID 87989246

IUPAC(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C24H19F6N5O2/c1-11-12(2)33-34-22(31-11)32-20(36)18-16-6-4-5-7-17(16)21(37)35(3)19(18)13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10,18-19H,1-3H3,(H,31,32,34,36)/t18-,19+/m0/s1
InChIKeyXPYKRJUPCSEJIK-RBUKOAKNSA-N
MW523.44 g/mol
LogP5.08
Rot. Bonds3

About (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989246) has the molecular formula C24H19F6N5O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87989246
Molecular FormulaC24H19F6N5O2
Molecular Weight523.44 g/mol
Exact Mass523.14
IUPAC Name(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C24H19F6N5O2/c1-11-12(2)33-34-22(31-11)32-20(36)18-16-6-4-5-7-17(16)21(37)35(3)19(18)13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10,18-19H,1-3H3,(H,31,32,34,36)/t18-,19+/m0/s1
InChIKeyXPYKRJUPCSEJIK-RBUKOAKNSA-N
XLogP5.08
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87989246) is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C.
What is the InChIKey of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XPYKRJUPCSEJIK-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H19F6N5O2/c1-11-12(2)33-34-22(31-11)32-20(36)18-16-6-4-5-7-17(16)21(37)35(3)19(18)13-8-14(23(25,26)27)10-15(9-13)24(28,29)30/h4-10,18-19H,1-3H3,(H,31,32,34,36)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 523.44 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).