methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

C36H29F3N2O5 — CID 89173908

IUPACmethyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESC=C(C)c1ccc(Oc2ccc3cnc(C(=O)N[C@@H](Cc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)C(=O)OC)cc3c2)cc1
InChIInChI=1S/C36H29F3N2O5/c1-22(2)24-8-13-29(14-9-24)45-31-17-12-27-21-40-32(20-28(27)19-31)34(42)41-33(35(43)44-3)18-23-4-6-25(7-5-23)26-10-15-30(16-11-26)46-36(37,38)39/h4-17,19-21,33H,1,18H2,2-3H3,(H,41,42)/t33-/m0/s1
InChIKeyXTFFWUHACPAGCD-XIFFEERXSA-N
MW626.63 g/mol
LogP8.14
Rot. Bonds10

About methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 89173908) has the molecular formula C36H29F3N2O5 and a molecular weight of 626.63 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID89173908
Molecular FormulaC36H29F3N2O5
Molecular Weight626.63 g/mol
Exact Mass626.20
IUPAC Namemethyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESC=C(C)c1ccc(Oc2ccc3cnc(C(=O)N[C@@H](Cc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)C(=O)OC)cc3c2)cc1
InChIInChI=1S/C36H29F3N2O5/c1-22(2)24-8-13-29(14-9-24)45-31-17-12-27-21-40-32(20-28(27)19-31)34(42)41-33(35(43)44-3)18-23-4-6-25(7-5-23)26-10-15-30(16-11-26)46-36(37,38)39/h4-17,19-21,33H,1,18H2,2-3H3,(H,41,42)/t33-/m0/s1
InChIKeyXTFFWUHACPAGCD-XIFFEERXSA-N
XLogP8.14
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 89173908) is methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is C=C(C)c1ccc(Oc2ccc3cnc(C(=O)N[C@@H](Cc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)C(=O)OC)cc3c2)cc1.
What is the InChIKey of methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is XTFFWUHACPAGCD-XIFFEERXSA-N. The full InChI is InChI=1S/C36H29F3N2O5/c1-22(2)24-8-13-29(14-9-24)45-31-17-12-27-21-40-32(20-28(27)19-31)34(42)41-33(35(43)44-3)18-23-4-6-25(7-5-23)26-10-15-30(16-11-26)46-36(37,38)39/h4-17,19-21,33H,1,18H2,2-3H3,(H,41,42)/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 626.63 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 89173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).