ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C31H35F3N2O4 — CID 70985732

IUPACethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C31H35F3N2O4/c1-6-36(30(38)35-21(4)23-11-8-20(3)9-12-23)19-24-18-25(31(32,33)34)13-14-26(24)27-16-22(10-15-28(27)39-5)17-29(37)40-7-2/h8-16,18,21H,6-7,17,19H2,1-5H3,(H,35,38)/t21-/m1/s1
InChIKeyHQPPXCAOYDXREC-OAQYLSRUSA-N
MW556.63 g/mol
LogP7.09
Rot. Bonds10

About ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 70985732) has the molecular formula C31H35F3N2O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID70985732
Molecular FormulaC31H35F3N2O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Nameethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)N[C@H](C)c2ccc(C)cc2)c1
InChIInChI=1S/C31H35F3N2O4/c1-6-36(30(38)35-21(4)23-11-8-20(3)9-12-23)19-24-18-25(31(32,33)34)13-14-26(24)27-16-22(10-15-28(27)39-5)17-29(37)40-7-2/h8-16,18,21H,6-7,17,19H2,1-5H3,(H,35,38)/t21-/m1/s1
InChIKeyHQPPXCAOYDXREC-OAQYLSRUSA-N
XLogP7.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate with MolForge

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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
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 118630215
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
methyl 2-[4-methoxy-3-[2-[1-(methylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 162543583
ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 58149305
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607321
ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68632606
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 70985732) is ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)N[C@H](C)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is HQPPXCAOYDXREC-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35F3N2O4/c1-6-36(30(38)35-21(4)23-11-8-20(3)9-12-23)19-24-18-25(31(32,33)34)13-14-26(24)27-16-22(10-15-28(27)39-5)17-29(37)40-7-2/h8-16,18,21H,6-7,17,19H2,1-5H3,(H,35,38)/t21-/m1/s1.
What are the key properties of ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 556.63 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 70985732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).