benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate

C23H22F5NO4 — CID 155695166

IUPACbenzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate
SMILESC=CCOC(=O)N(C)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F5NO4/c1-3-11-32-22(31)29(2)19(21(30)33-14-15-7-5-4-6-8-15)10-9-16-12-17(24)20(18(25)13-16)23(26,27)28/h3-8,12-13,19H,1,9-11,14H2,2H3
InChIKeyKFJZUYXZJOFBES-UHFFFAOYSA-N
MW471.42 g/mol
LogP5.28
Rot. Bonds9

About benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate

benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate (PubChem CID 155695166) has the molecular formula C23H22F5NO4 and a molecular weight of 471.42 g/mol. Its IUPAC name is benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate
PubChem CID155695166
Molecular FormulaC23H22F5NO4
Molecular Weight471.42 g/mol
Exact Mass471.15
IUPAC Namebenzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate
SMILESC=CCOC(=O)N(C)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F5NO4/c1-3-11-32-22(31)29(2)19(21(30)33-14-15-7-5-4-6-8-15)10-9-16-12-17(24)20(18(25)13-16)23(26,27)28/h3-8,12-13,19H,1,9-11,14H2,2H3
InChIKeyKFJZUYXZJOFBES-UHFFFAOYSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
Prop-2-enyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 13968704
Benzyl 1-acetyl-2-(4-fluoro-2-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884702
4-(Trifluoromethyl)benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884871
Cbz-N-methyl-DL-phenylalanine
CID 282055
2-(4-((2-(Tert-butoxycarbonyl)-3-phenylpropanoyloxy)methyl)phenyl)acetic acid
CID 3815520

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate?
The IUPAC name of benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate (CID 155695166) is benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate.
What is the SMILES notation for benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate?
The canonical SMILES for benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate is C=CCOC(=O)N(C)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate?
The InChIKey is KFJZUYXZJOFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO4/c1-3-11-32-22(31)29(2)19(21(30)33-14-15-7-5-4-6-8-15)10-9-16-12-17(24)20(18(25)13-16)23(26,27)28/h3-8,12-13,19H,1,9-11,14H2,2H3.
What are the key properties of benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate?
benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate has a molecular weight of 471.42 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate is sourced from PubChem (CID 155695166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).