N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C27H25F4N3O2 — CID 23650840

IUPACN-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C27H25F4N3O2/c28-22-13-18(9-10-21(22)27(29,30)31)15-25(35)33-24-8-4-7-19-16-34(12-11-20(19)24)26(36)23(32)14-17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16,32H2,(H,33,35)/t23-/m0/s1
InChIKeyPPUGVQCBNFQAJS-QHCPKHFHSA-N
MW499.51 g/mol
LogP4.48
Rot. Bonds6

About N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 23650840) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID23650840
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC NameN-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C27H25F4N3O2/c28-22-13-18(9-10-21(22)27(29,30)31)15-25(35)33-24-8-4-7-19-16-34(12-11-20(19)24)26(36)23(32)14-17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16,32H2,(H,33,35)/t23-/m0/s1
InChIKeyPPUGVQCBNFQAJS-QHCPKHFHSA-N
XLogP4.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59585496
tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
CID 140557168
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585852
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 75429802
N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585866
3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585724

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 23650840) is N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is N[C@@H](Cc1ccccc1)C(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PPUGVQCBNFQAJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c28-22-13-18(9-10-21(22)27(29,30)31)15-25(35)33-24-8-4-7-19-16-34(12-11-20(19)24)26(36)23(32)14-17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16,32H2,(H,33,35)/t23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 499.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 23650840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).