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

C27H25ClF3NO4 — CID 174608003

IUPAC[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-16-19-9-5-4-6-10-19)15-20-11-7-8-12-23(20)21-13-22(17-35-18(2)33)25(24(28)14-21)27(29,30)31/h4-14H,3,15-17H2,1-2H3
InChIKeyGNLNPHJDGWYCPQ-UHFFFAOYSA-N
MW519.95 g/mol
LogP7.25
Rot. Bonds8

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

[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 174608003) has the molecular formula C27H25ClF3NO4 and a molecular weight of 519.95 g/mol. Its IUPAC name is [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate
PubChem CID174608003
Molecular FormulaC27H25ClF3NO4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Name[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-16-19-9-5-4-6-10-19)15-20-11-7-8-12-23(20)21-13-22(17-35-18(2)33)25(24(28)14-21)27(29,30)31/h4-14H,3,15-17H2,1-2H3
InChIKeyGNLNPHJDGWYCPQ-UHFFFAOYSA-N
XLogP7.25
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 ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258
2-[2-chloro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612349
2-[3-chloro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89649151
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-chloro-4'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11592442
(6S)-3-{[2'-chloro-5'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-6-(2-methylphenyl)-1,3-oxazinan-2-one
CID 24739763
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230577
2-[4-Chloro-3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44158493
2-[2-Chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54674176
Methyl 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
CID 57692983
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-iodophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57704761
Methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate
CID 58148867
Ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58148931

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate (CID 174608003) is [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate is CCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is GNLNPHJDGWYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO4/c1-3-32(26(34)36-16-19-9-5-4-6-10-19)15-20-11-7-8-12-23(20)21-13-22(17-35-18(2)33)25(24(28)14-21)27(29,30)31/h4-14H,3,15-17H2,1-2H3.
What are the key properties of [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate?
[3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 519.95 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-2-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 174608003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).