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

C28H30F3N5O — CID 130364457

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H30F3N5O/c1-34-9-11-35(12-10-34)18-20-13-24(28(29,30)31)16-25(14-20)33-27(37)22-5-4-21-6-8-36(19-23(21)15-22)26-3-2-7-32-17-26/h2-5,7,13-17H,6,8-12,18-19H2,1H3,(H,33,37)
InChIKeySSHLZMDEQQUFCQ-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.66
Rot. Bonds5

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

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364457) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364457
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H30F3N5O/c1-34-9-11-35(12-10-34)18-20-13-24(28(29,30)31)16-25(14-20)33-27(37)22-5-4-21-6-8-36(19-23(21)15-22)26-3-2-7-32-17-26/h2-5,7,13-17H,6,8-12,18-19H2,1H3,(H,33,37)
InChIKeySSHLZMDEQQUFCQ-UHFFFAOYSA-N
XLogP4.66
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364454
3-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364506
3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 167436048
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
CID 165142612
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 151204968
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556326
1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
CID 170558583
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
N-(1-methyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 165142702
3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide
CID 130364455
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364449
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364457) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is SSHLZMDEQQUFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-34-9-11-35(12-10-34)18-20-13-24(28(29,30)31)16-25(14-20)33-27(37)22-5-4-21-6-8-36(19-23(21)15-22)26-3-2-7-32-17-26/h2-5,7,13-17H,6,8-12,18-19H2,1H3,(H,33,37).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).