benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

C26H23ClF3NO4 — CID 155695606

IUPACbenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c1-31(25(33)35-17-19-10-6-3-7-11-19)23(24(32)34-16-18-8-4-2-5-9-18)15-20-12-13-21(22(27)14-20)26(28,29)30/h2-14,23H,15-17H2,1H3
InChIKeyBWZBICOITXNVNA-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.28
Rot. Bonds8

About benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 155695606) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID155695606
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClF3NO4/c1-31(25(33)35-17-19-10-6-3-7-11-19)23(24(32)34-16-18-8-4-2-5-9-18)15-20-12-13-21(22(27)14-20)26(28,29)30/h2-14,23H,15-17H2,1H3
InChIKeyBWZBICOITXNVNA-UHFFFAOYSA-N
XLogP6.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2382555
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
{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
Ethyl 2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-3-[ethyl(phenylmethoxycarbonyl)amino]propanoate
CID 68641192
benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118261031
benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate
CID 118280449
benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 118280471
Benzyl 2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123505378
Ethyl 2-[4-(2-chlorophenyl)-5,5-bis(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 140687163
benzyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoate
CID 145757851
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 152448277

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (CID 155695606) is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is CN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is BWZBICOITXNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/c1-31(25(33)35-17-19-10-6-3-7-11-19)23(24(32)34-16-18-8-4-2-5-9-18)15-20-12-13-21(22(27)14-20)26(28,29)30/h2-14,23H,15-17H2,1H3.
What are the key properties of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 505.92 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 155695606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).