methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

C28H27ClF3NO4 — CID 58149133

IUPACmethyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C28H27ClF3NO4/c1-4-33(27(35)37-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(14-26(34)36-3)13-23(15-21)28(30,31)32/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyORZFHNVKPFBXBA-UHFFFAOYSA-N
MW533.97 g/mol
LogP7.21
Rot. Bonds8

About methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58149133) has the molecular formula C28H27ClF3NO4 and a molecular weight of 533.97 g/mol. Its IUPAC name is methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58149133
Molecular FormulaC28H27ClF3NO4
Molecular Weight533.97 g/mol
Exact Mass533.16
IUPAC Namemethyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C28H27ClF3NO4/c1-4-33(27(35)37-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(14-26(34)36-3)13-23(15-21)28(30,31)32/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyORZFHNVKPFBXBA-UHFFFAOYSA-N
XLogP7.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58149133) is methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is ORZFHNVKPFBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3NO4/c1-4-33(27(35)37-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(14-26(34)36-3)13-23(15-21)28(30,31)32/h5-13,15H,4,14,16-17H2,1-3H3.
What are the key properties of methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 533.97 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58149133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).