methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate

C18H15F4NO3 — CID 52733979

IUPACmethyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F4NO3/c1-26-16(24)10-15(11-4-8-14(19)9-5-11)23-17(25)12-2-6-13(7-3-12)18(20,21)22/h2-9,15H,10H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyBTENPUXRFGAWNL-HNNXBMFYSA-N
MW369.31 g/mol
LogP3.88
Rot. Bonds5

About methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate

methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 52733979) has the molecular formula C18H15F4NO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID52733979
Molecular FormulaC18H15F4NO3
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F4NO3/c1-26-16(24)10-15(11-4-8-14(19)9-5-11)23-17(25)12-2-6-13(7-3-12)18(20,21)22/h2-9,15H,10H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyBTENPUXRFGAWNL-HNNXBMFYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
CID 55994543
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate (CID 52733979) is methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is BTENPUXRFGAWNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F4NO3/c1-26-16(24)10-15(11-4-8-14(19)9-5-11)23-17(25)12-2-6-13(7-3-12)18(20,21)22/h2-9,15H,10H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 369.31 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 52733979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).