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

C23H23ClF3NO3 — CID 66607932

IUPACmethyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)C1CC1
InChIInChI=1S/C23H23ClF3NO3/c1-3-28(22(30)15-4-5-15)13-17-11-18(23(25,26)27)6-7-20(17)16-8-14(9-19(24)12-16)10-21(29)31-2/h6-9,11-12,15H,3-5,10,13H2,1-2H3
InChIKeyGOKFTQZMYSIQAG-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.50
Rot. Bonds7

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

methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66607932) has the molecular formula C23H23ClF3NO3 and a molecular weight of 453.89 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66607932
Molecular FormulaC23H23ClF3NO3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Namemethyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)C1CC1
InChIInChI=1S/C23H23ClF3NO3/c1-3-28(22(30)15-4-5-15)13-17-11-18(23(25,26)27)6-7-20(17)16-8-14(9-19(24)12-16)10-21(29)31-2/h6-9,11-12,15H,3-5,10,13H2,1-2H3
InChIKeyGOKFTQZMYSIQAG-UHFFFAOYSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
N-ethyl-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 141371737
(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid
CID 118619846
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
CID 45138482
ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
CID 143966231
methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate
CID 71223582
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58148951
methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
CID 58149019
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 68639860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66607932) is methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)C1CC1.
What is the InChIKey of methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is GOKFTQZMYSIQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO3/c1-3-28(22(30)15-4-5-15)13-17-11-18(23(25,26)27)6-7-20(17)16-8-14(9-19(24)12-16)10-21(29)31-2/h6-9,11-12,15H,3-5,10,13H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 453.89 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66607932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).