N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C29H27F3N4O — CID 59438028

IUPACN-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-3-7-24(17-25(19)21-5-4-20-9-10-33-18-22(20)15-21)34-28(37)26-16-23(29(30,31)32)6-8-27(26)36-13-11-35(2)12-14-36/h3-10,15-18H,11-14H2,1-2H3,(H,34,37)
InChIKeyPTWPHTPRCOOSTK-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.23
Rot. Bonds4

About N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 59438028) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID59438028
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC NameN-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-3-7-24(17-25(19)21-5-4-20-9-10-33-18-22(20)15-21)34-28(37)26-16-23(29(30,31)32)6-8-27(26)36-13-11-35(2)12-14-36/h3-10,15-18H,11-14H2,1-2H3,(H,34,37)
InChIKeyPTWPHTPRCOOSTK-UHFFFAOYSA-N
XLogP6.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-isoquinolin-7-yl-4-methylphenyl)-3-phenylurea
CID 50995965
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-isoquinolin-7-yl-4-methylphenyl)acetamide
CID 50995426
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
N-[4-methyl-3-(5-morpholin-4-yl-3-pyridinyl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803173
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 59833823

Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 59438028) is N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1-c1ccc2ccncc2c1.
What is the InChIKey of N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is PTWPHTPRCOOSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-19-3-7-24(17-25(19)21-5-4-20-9-10-33-18-22(20)15-21)34-28(37)26-16-23(29(30,31)32)6-8-27(26)36-13-11-35(2)12-14-36/h3-10,15-18H,11-14H2,1-2H3,(H,34,37).
What are the key properties of N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 504.56 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-7-yl-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59438028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).