(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C36H35F3N4O2 — CID 171473004

IUPAC(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35F3N4O2/c1-24-7-9-25(10-8-24)23-43-33(26-11-13-27(14-12-26)36(37,38)39)32(30-5-3-4-6-31(30)35(43)45)34(44)40-28-15-17-29(18-16-28)42-21-19-41(2)20-22-42/h3-18,32-33H,19-23H2,1-2H3,(H,40,44)/t32-,33+/m0/s1
InChIKeyHENJTHOPWDIAQJ-JHOUSYSJSA-N
MW612.70 g/mol
LogP6.89
Rot. Bonds6

About (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 171473004) has the molecular formula C36H35F3N4O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID171473004
Molecular FormulaC36H35F3N4O2
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35F3N4O2/c1-24-7-9-25(10-8-24)23-43-33(26-11-13-27(14-12-26)36(37,38)39)32(30-5-3-4-6-31(30)35(43)45)34(44)40-28-15-17-29(18-16-28)42-21-19-41(2)20-22-42/h3-18,32-33H,19-23H2,1-2H3,(H,40,44)/t32-,33+/m0/s1
InChIKeyHENJTHOPWDIAQJ-JHOUSYSJSA-N
XLogP6.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 171473009
S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate
CID 174319790
(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 166057897
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92656289
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 171473004) is (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HENJTHOPWDIAQJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H35F3N4O2/c1-24-7-9-25(10-8-24)23-43-33(26-11-13-27(14-12-26)36(37,38)39)32(30-5-3-4-6-31(30)35(43)45)34(44)40-28-15-17-29(18-16-28)42-21-19-41(2)20-22-42/h3-18,32-33H,19-23H2,1-2H3,(H,40,44)/t32-,33+/m0/s1.
What are the key properties of (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 612.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 171473004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).