N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C34H26F3N3O3 — CID 54484303

IUPACN-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C34H26F3N3O3/c1-21-30(31(39-43-21)23-7-3-2-4-8-23)33(42)40-18-17-24-19-27(16-13-25(24)20-40)38-32(41)29-10-6-5-9-28(29)22-11-14-26(15-12-22)34(35,36)37/h2-16,19H,17-18,20H2,1H3,(H,38,41)
InChIKeyXRFGMPKMQFQXCJ-UHFFFAOYSA-N
MW581.59 g/mol
LogP7.79
Rot. Bonds5

About N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 54484303) has the molecular formula C34H26F3N3O3 and a molecular weight of 581.59 g/mol. Its IUPAC name is N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID54484303
Molecular FormulaC34H26F3N3O3
Molecular Weight581.59 g/mol
Exact Mass581.19
IUPAC NameN-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C34H26F3N3O3/c1-21-30(31(39-43-21)23-7-3-2-4-8-23)33(42)40-18-17-24-19-27(16-13-25(24)20-40)38-32(41)29-10-6-5-9-28(29)22-11-14-26(15-12-22)34(35,36)37/h2-16,19H,17-18,20H2,1H3,(H,38,41)
InChIKeyXRFGMPKMQFQXCJ-UHFFFAOYSA-N
XLogP7.79
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54261442
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54233516
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 171930822

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 54484303) is N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1onc(-c2ccccc2)c1C(=O)N1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1.
What is the InChIKey of N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XRFGMPKMQFQXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O3/c1-21-30(31(39-43-21)23-7-3-2-4-8-23)33(42)40-18-17-24-19-27(16-13-25(24)20-40)38-32(41)29-10-6-5-9-28(29)22-11-14-26(15-12-22)34(35,36)37/h2-16,19H,17-18,20H2,1H3,(H,38,41).
What are the key properties of N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 581.59 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).