4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C27H25F3N2O2 — CID 129384283

IUPAC4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O2/c28-27(29,30)22-12-10-19(11-13-22)18-31-24(33)14-15-25(34)32-17-16-20-6-4-5-9-23(20)26(32)21-7-2-1-3-8-21/h1-13,26H,14-18H2,(H,31,33)/t26-/m0/s1
InChIKeyPKCBKSBXDWGHBL-SANMLTNESA-N
MW466.50 g/mol
LogP5.28
Rot. Bonds6

About 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 129384283) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID129384283
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O2/c28-27(29,30)22-12-10-19(11-13-22)18-31-24(33)14-15-25(34)32-17-16-20-6-4-5-9-23(20)26(32)21-7-2-1-3-8-21/h1-13,26H,14-18H2,(H,31,33)/t26-/m0/s1
InChIKeyPKCBKSBXDWGHBL-SANMLTNESA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
N-[(2-chlorophenyl)methyl]-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384325
N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 46830010
4-(2-methyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45377742
N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 129384283) is 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is O=C(CCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is PKCBKSBXDWGHBL-SANMLTNESA-N. The full InChI is InChI=1S/C27H25F3N2O2/c28-27(29,30)22-12-10-19(11-13-22)18-31-24(33)14-15-25(34)32-17-16-20-6-4-5-9-23(20)26(32)21-7-2-1-3-8-21/h1-13,26H,14-18H2,(H,31,33)/t26-/m0/s1.
What are the key properties of 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 466.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 129384283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).