methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate

C34H27F3N2O4 — CID 68866931

IUPACmethyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C34H27F3N2O4/c1-42-33(41)31(17-22-7-11-25(12-8-22)24-5-3-2-4-6-24)39-32(40)30-19-26-13-16-29(18-27(26)20-38-30)43-21-23-9-14-28(15-10-23)34(35,36)37/h2-16,18-20,31H,17,21H2,1H3,(H,39,40)/t31-/m0/s1
InChIKeySCGWVKPCMOOCOJ-HKBQPEDESA-N
MW584.59 g/mol
LogP7.01
Rot. Bonds9

About methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate

methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 68866931) has the molecular formula C34H27F3N2O4 and a molecular weight of 584.59 g/mol. Its IUPAC name is methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate
PubChem CID68866931
Molecular FormulaC34H27F3N2O4
Molecular Weight584.59 g/mol
Exact Mass584.19
IUPAC Namemethyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C34H27F3N2O4/c1-42-33(41)31(17-22-7-11-25(12-8-22)24-5-3-2-4-6-24)39-32(40)30-19-26-13-16-29(18-27(26)20-38-30)43-21-23-9-14-28(15-10-23)34(35,36)37/h2-16,18-20,31H,17,21H2,1H3,(H,39,40)/t31-/m0/s1
InChIKeySCGWVKPCMOOCOJ-HKBQPEDESA-N
XLogP7.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate (CID 68866931) is methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1.
What is the InChIKey of methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate?
The InChIKey is SCGWVKPCMOOCOJ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H27F3N2O4/c1-42-33(41)31(17-22-7-11-25(12-8-22)24-5-3-2-4-6-24)39-32(40)30-19-26-13-16-29(18-27(26)20-38-30)43-21-23-9-14-28(15-10-23)34(35,36)37/h2-16,18-20,31H,17,21H2,1H3,(H,39,40)/t31-/m0/s1.
What are the key properties of methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate?
methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 584.59 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-phenylphenyl)-2-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 68866931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).