2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C26H31F3N4O3 — CID 162434964

IUPAC2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESC[C@H]1CN(CC(=O)O)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H31F3N4O3/c1-17-13-33(16-24(34)35)15-20-11-18(4-6-22(17)20)25(36)30-21-5-3-19(23(12-21)26(27,28)29)14-32-9-7-31(2)8-10-32/h3-6,11-12,17H,7-10,13-16H2,1-2H3,(H,30,36)(H,34,35)/t17-/m0/s1
InChIKeyUMPGOEWOPNFVTF-KRWDZBQOSA-N
MW504.55 g/mol
LogP3.71
Rot. Bonds6

About 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 162434964) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID162434964
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESC[C@H]1CN(CC(=O)O)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H31F3N4O3/c1-17-13-33(16-24(34)35)15-20-11-18(4-6-22(17)20)25(36)30-21-5-3-19(23(12-21)26(27,28)29)14-32-9-7-31(2)8-10-32/h3-6,11-12,17H,7-10,13-16H2,1-2H3,(H,30,36)(H,34,35)/t17-/m0/s1
InChIKeyUMPGOEWOPNFVTF-KRWDZBQOSA-N
XLogP3.71
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434774
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434941
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434951
(4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434778
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 162434964) is 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is C[C@H]1CN(CC(=O)O)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is UMPGOEWOPNFVTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17-13-33(16-24(34)35)15-20-11-18(4-6-22(17)20)25(36)30-21-5-3-19(23(12-21)26(27,28)29)14-32-9-7-31(2)8-10-32/h3-6,11-12,17H,7-10,13-16H2,1-2H3,(H,30,36)(H,34,35)/t17-/m0/s1.
What are the key properties of 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 504.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 162434964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).