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

C32H31F3N2O4 — CID 130449283

IUPACmethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1
InChIInChI=1S/C32H31F3N2O4/c1-41-31(40)22-9-5-8-21(16-22)24-11-10-23(18-36-30(39)27-17-26(27)20-6-3-2-4-7-20)28-19-37(15-13-25(24)28)29(38)12-14-32(33,34)35/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,36,39)/t26-,27+/m0/s1
InChIKeyRVKXSDMLAJJGHN-RRPNLBNLSA-N
MW564.60 g/mol
LogP5.79
Rot. Bonds8

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

methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130449283) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130449283
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1
InChIInChI=1S/C32H31F3N2O4/c1-41-31(40)22-9-5-8-21(16-22)24-11-10-23(18-36-30(39)27-17-26(27)20-6-3-2-4-7-20)28-19-37(15-13-25(24)28)29(38)12-14-32(33,34)35/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,36,39)/t26-,27+/m0/s1
InChIKeyRVKXSDMLAJJGHN-RRPNLBNLSA-N
XLogP5.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449011
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449142
methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449171
methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448852
methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449115
methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 161048467
3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449034
methyl 3-[2-[(1-methylcyclopentyl)carbamoyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449173
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448769
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130449283) is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=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 methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is RVKXSDMLAJJGHN-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-41-31(40)22-9-5-8-21(16-22)24-11-10-23(18-36-30(39)27-17-26(27)20-6-3-2-4-7-20)28-19-37(15-13-25(24)28)29(38)12-14-32(33,34)35/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,36,39)/t26-,27+/m0/s1.
What are the key properties of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 564.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130449283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).