3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C31H29F3N2O4 — CID 130449142

IUPAC3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1
InChIInChI=1S/C31H29F3N2O4/c32-31(33,34)13-11-28(37)36-14-12-24-23(20-7-4-8-21(15-20)30(39)40)10-9-22(27(24)18-36)17-35-29(38)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,35,38)(H,39,40)/t25-,26+/m0/s1
InChIKeyWZLXYQBJRINZGG-IZZNHLLZSA-N
MW550.58 g/mol
LogP5.70
Rot. Bonds8

About 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449142) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
PubChem CID130449142
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Name3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1
InChIInChI=1S/C31H29F3N2O4/c32-31(33,34)13-11-28(37)36-14-12-24-23(20-7-4-8-21(15-20)30(39)40)10-9-22(27(24)18-36)17-35-29(38)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,35,38)(H,39,40)/t25-,26+/m0/s1
InChIKeyWZLXYQBJRINZGG-IZZNHLLZSA-N
XLogP5.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449142) is 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1.
What is the InChIKey of 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The InChIKey is WZLXYQBJRINZGG-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c32-31(33,34)13-11-28(37)36-14-12-24-23(20-7-4-8-21(15-20)30(39)40)10-9-22(27(24)18-36)17-35-29(38)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,35,38)(H,39,40)/t25-,26+/m0/s1.
What are the key properties of 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 550.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).