ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate

C28H27ClF3NO4 — CID 68641192

IUPACethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCCOC(=O)C(CN(CC)C(=O)OCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-24(26(34)36-4-2)23-16-21(12-15-25(23)29)20-10-13-22(14-11-20)28(30,31)32/h5-16,24H,3-4,17-18H2,1-2H3
InChIKeyUFFHXTWHFWKOLN-UHFFFAOYSA-N
MW533.97 g/mol
LogP7.33
Rot. Bonds9

About ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate

ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 68641192) has the molecular formula C28H27ClF3NO4 and a molecular weight of 533.97 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID68641192
Molecular FormulaC28H27ClF3NO4
Molecular Weight533.97 g/mol
Exact Mass533.16
IUPAC Nameethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCCOC(=O)C(CN(CC)C(=O)OCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-24(26(34)36-4-2)23-16-21(12-15-25(23)29)20-10-13-22(14-11-20)28(30,31)32/h5-16,24H,3-4,17-18H2,1-2H3
InChIKeyUFFHXTWHFWKOLN-UHFFFAOYSA-N
XLogP7.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-fluorobenzoate
CID 57692974
Methyl 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
CID 57692983
Methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate
CID 58148867
2-[3-[2-[[(4-Chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 58149096
2-[3-Chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetic acid
CID 58149109
Methyl 2-[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58149133
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
2-[4-Chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66603950
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-5-chloro-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid ethyl ester
CID 66606972
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-5-chloro-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid methyl ester
CID 66607005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate (CID 68641192) is ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate is CCOC(=O)C(CN(CC)C(=O)OCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is UFFHXTWHFWKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3NO4/c1-3-33(27(35)37-18-19-8-6-5-7-9-19)17-24(26(34)36-4-2)23-16-21(12-15-25(23)29)20-10-13-22(14-11-20)28(30,31)32/h5-16,24H,3-4,17-18H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate?
ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 533.97 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 68641192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).