methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

C37H33F3N2O5 — CID 68869524

IUPACmethyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C37H33F3N2O5/c1-36(2,3)28-12-17-29(18-13-28)46-31-16-11-26-22-41-33(20-27(26)19-31)35(44)42-32(21-34(43)45-4)25-7-5-23(6-8-25)24-9-14-30(15-10-24)47-37(38,39)40/h5-20,22,32H,21H2,1-4H3,(H,42,44)
InChIKeyZBBPYKDOXMPDHN-UHFFFAOYSA-N
MW642.67 g/mol
LogP8.92
Rot. Bonds9

About methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 68869524) has the molecular formula C37H33F3N2O5 and a molecular weight of 642.67 g/mol. Its IUPAC name is methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID68869524
Molecular FormulaC37H33F3N2O5
Molecular Weight642.67 g/mol
Exact Mass642.23
IUPAC Namemethyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C37H33F3N2O5/c1-36(2,3)28-12-17-29(18-13-28)46-31-16-11-26-22-41-33(20-27(26)19-31)35(44)42-32(21-34(43)45-4)25-7-5-23(6-8-25)24-9-14-30(15-10-24)47-37(38,39)40/h5-20,22,32H,21H2,1-4H3,(H,42,44)
InChIKeyZBBPYKDOXMPDHN-UHFFFAOYSA-N
XLogP8.92
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 68870680
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
CID 143002115
7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide
CID 143002094
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl 3-phenyl-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 24532609

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 68869524) is methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is COC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is ZBBPYKDOXMPDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O5/c1-36(2,3)28-12-17-29(18-13-28)46-31-16-11-26-22-41-33(20-27(26)19-31)35(44)42-32(21-34(43)45-4)25-7-5-23(6-8-25)24-9-14-30(15-10-24)47-37(38,39)40/h5-20,22,32H,21H2,1-4H3,(H,42,44).
What are the key properties of methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 642.67 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 68869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).