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

C27H25ClF3NO4 — CID 155695197

IUPACbenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
SMILESCN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-32(26(34)36-18-21-10-6-3-7-11-21)24(25(33)35-17-20-8-4-2-5-9-20)15-13-19-12-14-22(23(28)16-19)27(29,30)31/h2-12,14,16,24H,13,15,17-18H2,1H3
InChIKeyGGDOCFNMXOPRTA-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.67
Rot. Bonds9

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

benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate (PubChem CID 155695197) has the molecular formula C27H25ClF3NO4 and a molecular weight of 519.95 g/mol. Its IUPAC name is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
PubChem CID155695197
Molecular FormulaC27H25ClF3NO4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Namebenzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
SMILESCN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25ClF3NO4/c1-32(26(34)36-18-21-10-6-3-7-11-21)24(25(33)35-17-20-8-4-2-5-9-20)15-13-19-12-14-22(23(28)16-19)27(29,30)31/h2-12,14,16,24H,13,15,17-18H2,1H3
InChIKeyGGDOCFNMXOPRTA-UHFFFAOYSA-N
XLogP6.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate
CID 118280449
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
Benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 155127975
Benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 155127990
3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155128021
benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 155128037
4-[3-Chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 155128047

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The IUPAC name of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate (CID 155695197) is benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate.
What is the SMILES notation for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The canonical SMILES for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate is CN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The InChIKey is GGDOCFNMXOPRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO4/c1-32(26(34)36-18-21-10-6-3-7-11-21)24(25(33)35-17-20-8-4-2-5-9-20)15-13-19-12-14-22(23(28)16-19)27(29,30)31/h2-12,14,16,24H,13,15,17-18H2,1H3.
What are the key properties of benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate has a molecular weight of 519.95 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate is sourced from PubChem (CID 155695197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).