2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid

C21H19F6NO4 — CID 87072219

IUPAC2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C21H19F6NO4/c1-3-28(19(31)32-2)11-14-10-15(20(22,23)24)4-5-17(14)13-6-12(8-18(29)30)7-16(9-13)21(25,26)27/h4-7,9-10H,3,8,11H2,1-2H3,(H,29,30)
InChIKeyQPNWDMYMZDCZJN-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.61
Rot. Bonds6

About 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid

2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 87072219) has the molecular formula C21H19F6NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID87072219
Molecular FormulaC21H19F6NO4
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C21H19F6NO4/c1-3-28(19(31)32-2)11-14-10-15(20(22,23)24)4-5-17(14)13-6-12(8-18(29)30)7-16(9-13)21(25,26)27/h4-7,9-10H,3,8,11H2,1-2H3,(H,29,30)
InChIKeyQPNWDMYMZDCZJN-UHFFFAOYSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58148951
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11505058
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66607932
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
CID 16730184
2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 67459166
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
CID 45138482

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid (CID 87072219) is 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is QPNWDMYMZDCZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO4/c1-3-28(19(31)32-2)11-14-10-15(20(22,23)24)4-5-17(14)13-6-12(8-18(29)30)7-16(9-13)21(25,26)27/h4-7,9-10H,3,8,11H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid?
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 463.37 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 87072219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).