N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C32H27F3N2O4 — CID 74114465

IUPACN-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1c1ccc(CO)cc1
InChIInChI=1S/C32H27F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-17,28-29,38H,18-20H2,(H,36,39)
InChIKeyXHADIWDBIBEPKH-UHFFFAOYSA-N
MW560.57 g/mol
LogP5.87
Rot. Bonds8

About N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 74114465) has the molecular formula C32H27F3N2O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID74114465
Molecular FormulaC32H27F3N2O4
Molecular Weight560.57 g/mol
Exact Mass560.19
IUPAC NameN-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1c1ccc(CO)cc1
InChIInChI=1S/C32H27F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-17,28-29,38H,18-20H2,(H,36,39)
InChIKeyXHADIWDBIBEPKH-UHFFFAOYSA-N
XLogP5.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 23863775
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
CID 4617501
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 74114465) is N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCc1ccccc1)C1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1c1ccc(CO)cc1.
What is the InChIKey of N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XHADIWDBIBEPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-17,28-29,38H,18-20H2,(H,36,39).
What are the key properties of N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 74114465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).