methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

C27H25ClF3NO4 — CID 66607005

IUPACmethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)9-10-24(21)20-11-19(12-23(28)15-20)13-25(33)35-2/h4-12,14-15H,3,13,16-17H2,1-2H3
InChIKeyCBCDUMHBMAAFTR-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.90
Rot. Bonds8

About methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66607005) has the molecular formula C27H25ClF3NO4 and a molecular weight of 519.95 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66607005
Molecular FormulaC27H25ClF3NO4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Namemethyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)9-10-24(21)20-11-19(12-23(28)15-20)13-25(33)35-2/h4-12,14-15H,3,13,16-17H2,1-2H3
InChIKeyCBCDUMHBMAAFTR-UHFFFAOYSA-N
XLogP6.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66607005) is methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is CBCDUMHBMAAFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-17-18-7-5-4-6-8-18)16-21-14-22(27(29,30)31)9-10-24(21)20-11-19(12-23(28)15-20)13-25(33)35-2/h4-12,14-15H,3,13,16-17H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 519.95 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66607005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).