methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate

C27H25F4NO4 — CID 66607619

IUPACmethyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(F)c(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25F4NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)10-11-23(21)19-9-12-24(28)20(13-19)15-25(33)35-2/h4-14H,3,15-17H2,1-2H3
InChIKeyNNJRPWILNAYIFQ-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.39
Rot. Bonds8

About methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate

methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate (PubChem CID 66607619) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
PubChem CID66607619
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Namemethyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(F)c(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25F4NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)10-11-23(21)19-9-12-24(28)20(13-19)15-25(33)35-2/h4-14H,3,15-17H2,1-2H3
InChIKeyNNJRPWILNAYIFQ-UHFFFAOYSA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate (CID 66607619) is methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(F)c(CC(=O)OC)c1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate?
The InChIKey is NNJRPWILNAYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)10-11-23(21)19-9-12-24(28)20(13-19)15-25(33)35-2/h4-14H,3,15-17H2,1-2H3.
What are the key properties of methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate?
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate has a molecular weight of 503.49 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 66607619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).