ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C27H27F3N2O4 — CID 66606742

IUPACethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNC(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H27F3N2O4/c1-3-36-25(33)14-19-9-12-24(35-2)23(13-19)22-11-10-21(27(28,29)30)15-20(22)17-32-26(34)31-16-18-7-5-4-6-8-18/h4-13,15H,3,14,16-17H2,1-2H3,(H2,31,32,34)
InChIKeyGPGTUFYGOXZXMS-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.49
Rot. Bonds9

About ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 66606742) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID66606742
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Nameethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNC(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H27F3N2O4/c1-3-36-25(33)14-19-9-12-24(35-2)23(13-19)22-11-10-21(27(28,29)30)15-20(22)17-32-26(34)31-16-18-7-5-4-6-8-18/h4-13,15H,3,14,16-17H2,1-2H3,(H2,31,32,34)
InChIKeyGPGTUFYGOXZXMS-UHFFFAOYSA-N
XLogP5.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604
ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68632606
ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68631434
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66892278
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 66607701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 66606742) is ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNC(=O)NCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is GPGTUFYGOXZXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-3-36-25(33)14-19-9-12-24(35-2)23(13-19)22-11-10-21(27(28,29)30)15-20(22)17-32-26(34)31-16-18-7-5-4-6-8-18/h4-13,15H,3,14,16-17H2,1-2H3,(H2,31,32,34).
What are the key properties of ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 500.52 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 66606742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).