2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C28H25F3N2O3 — CID 46113377

IUPAC2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(C2C(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C28H25F3N2O3/c1-36-21-9-5-7-18(15-21)25-24(22-10-2-3-11-23(22)27(35)33(25)20-12-13-20)26(34)32-16-17-6-4-8-19(14-17)28(29,30)31/h2-11,14-15,20,24-25H,12-13,16H2,1H3,(H,32,34)
InChIKeyKPKBTCKLPTWXLO-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.47
Rot. Bonds6

About 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46113377) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46113377
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(C2C(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C28H25F3N2O3/c1-36-21-9-5-7-18(15-21)25-24(22-10-2-3-11-23(22)27(35)33(25)20-12-13-20)26(34)32-16-17-6-4-8-19(14-17)28(29,30)31/h2-11,14-15,20,24-25H,12-13,16H2,1H3,(H,32,34)
InChIKeyKPKBTCKLPTWXLO-UHFFFAOYSA-N
XLogP5.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019792
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957
2-cyclopropyl-3-(3-methylphenyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46112629
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 4082096
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
2-cyclopropyl-N-(2-methoxyethyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112624
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10006385

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 46113377) is 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1cccc(C2C(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KPKBTCKLPTWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-36-21-9-5-7-18(15-21)25-24(22-10-2-3-11-23(22)27(35)33(25)20-12-13-20)26(34)32-16-17-6-4-8-19(14-17)28(29,30)31/h2-11,14-15,20,24-25H,12-13,16H2,1H3,(H,32,34).
What are the key properties of 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46113377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).