4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C22H19F3N4O — CID 130364436

IUPAC4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H19F3N4O/c1-14-11-29(19-9-26-13-27-10-19)12-16-7-15(5-6-20(14)16)21(30)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,13-14H,11-12H2,1H3,(H,28,30)
InChIKeyINRQRAGIFFPFRI-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.87
Rot. Bonds3

About 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364436) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364436
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H19F3N4O/c1-14-11-29(19-9-26-13-27-10-19)12-16-7-15(5-6-20(14)16)21(30)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,13-14H,11-12H2,1H3,(H,28,30)
InChIKeyINRQRAGIFFPFRI-UHFFFAOYSA-N
XLogP4.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364436) is 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is INRQRAGIFFPFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-14-11-29(19-9-26-13-27-10-19)12-16-7-15(5-6-20(14)16)21(30)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,13-14H,11-12H2,1H3,(H,28,30).
What are the key properties of 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).