(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H29F4N3O3 — CID 54202618

IUPAC(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C(F)(F)F)c1CC(N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C29H29F4N3O3/c1-17-12-22(37)14-24(29(31,32)33)23(17)15-25(34)28(39)36-16-20-5-3-2-4-19(20)13-26(36)27(38)35-11-10-18-6-8-21(30)9-7-18/h2-9,12,14,25-26,37H,10-11,13,15-16,34H2,1H3,(H,35,38)/t25?,26-/m0/s1
InChIKeyPQHXQHOTSQZJEH-AMVUTOCUSA-N
MW543.56 g/mol
LogP4.04
Rot. Bonds7

About (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 54202618) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID54202618
Molecular FormulaC29H29F4N3O3
Molecular Weight543.56 g/mol
Exact Mass543.21
IUPAC Name(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C(F)(F)F)c1CC(N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C29H29F4N3O3/c1-17-12-22(37)14-24(29(31,32)33)23(17)15-25(34)28(39)36-16-20-5-3-2-4-19(20)13-26(36)27(38)35-11-10-18-6-8-21(30)9-7-18/h2-9,12,14,25-26,37H,10-11,13,15-16,34H2,1H3,(H,35,38)/t25?,26-/m0/s1
InChIKeyPQHXQHOTSQZJEH-AMVUTOCUSA-N
XLogP4.04
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 54202618) is (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C(F)(F)F)c1CC(N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PQHXQHOTSQZJEH-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-17-12-22(37)14-24(29(31,32)33)23(17)15-25(34)28(39)36-16-20-5-3-2-4-19(20)13-26(36)27(38)35-11-10-18-6-8-21(30)9-7-18/h2-9,12,14,25-26,37H,10-11,13,15-16,34H2,1H3,(H,35,38)/t25?,26-/m0/s1.
What are the key properties of (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-amino-3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]propanoyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 54202618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).