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

C25H26F3N5O — CID 130364443

IUPACN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H26F3N5O/c1-16-12-33(22-10-29-15-30-11-22)14-19-8-18(4-5-23(16)19)24(34)31-21-7-17(13-32(2)3)6-20(9-21)25(26,27)28/h4-11,15-16H,12-14H2,1-3H3,(H,31,34)
InChIKeyTZIWJRRYZAJZHK-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.93
Rot. Bonds5

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

N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364443) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364443
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H26F3N5O/c1-16-12-33(22-10-29-15-30-11-22)14-19-8-18(4-5-23(16)19)24(34)31-21-7-17(13-32(2)3)6-20(9-21)25(26,27)28/h4-11,15-16H,12-14H2,1-3H3,(H,31,34)
InChIKeyTZIWJRRYZAJZHK-UHFFFAOYSA-N
XLogP4.93
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364443) is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is TZIWJRRYZAJZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-16-12-33(22-10-29-15-30-11-22)14-19-8-18(4-5-23(16)19)24(34)31-21-7-17(13-32(2)3)6-20(9-21)25(26,27)28/h4-11,15-16H,12-14H2,1-3H3,(H,31,34).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).