methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate

C28H37F3N2O4 — CID 67272677

IUPACmethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCC(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O4/c1-4-5-6-7-8-17-32-27(35)33(2)23-11-9-10-22(20-23)24-14-12-21(13-15-26(34)36-3)19-25(24)37-18-16-28(29,30)31/h9-12,14,19-20H,4-8,13,15-18H2,1-3H3,(H,32,35)
InChIKeyIATLLSFBMPTIGI-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.91
Rot. Bonds14

About methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate

methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate (PubChem CID 67272677) has the molecular formula C28H37F3N2O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate
PubChem CID67272677
Molecular FormulaC28H37F3N2O4
Molecular Weight522.61 g/mol
Exact Mass522.27
IUPAC Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCC(F)(F)F)c1
InChIInChI=1S/C28H37F3N2O4/c1-4-5-6-7-8-17-32-27(35)33(2)23-11-9-10-22(20-23)24-14-12-21(13-15-26(34)36-3)19-25(24)37-18-16-28(29,30)31/h9-12,14,19-20H,4-8,13,15-18H2,1-3H3,(H,32,35)
InChIKeyIATLLSFBMPTIGI-UHFFFAOYSA-N
XLogP6.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate (CID 67272677) is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCC(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate?
The InChIKey is IATLLSFBMPTIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O4/c1-4-5-6-7-8-17-32-27(35)33(2)23-11-9-10-22(20-23)24-14-12-21(13-15-26(34)36-3)19-25(24)37-18-16-28(29,30)31/h9-12,14,19-20H,4-8,13,15-18H2,1-3H3,(H,32,35).
What are the key properties of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate?
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate has a molecular weight of 522.61 g/mol, XLogP of 6.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoate is sourced from PubChem (CID 67272677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).