methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate

C23H16F5NO3 — CID 162112611

IUPACmethyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIInChI=1S/C23H16F5NO3/c1-32-22(31)14-6-4-13(5-7-14)20(30)12-16(21-18(24)3-2-10-29-21)15-8-9-17(19(25)11-15)23(26,27)28/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyZGISHISWCXDNNA-INIZCTEOSA-N
MW449.38 g/mol
LogP5.57
Rot. Bonds6

About methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate

methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate (PubChem CID 162112611) has the molecular formula C23H16F5NO3 and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate
PubChem CID162112611
Molecular FormulaC23H16F5NO3
Molecular Weight449.38 g/mol
Exact Mass449.11
IUPAC Namemethyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIInChI=1S/C23H16F5NO3/c1-32-22(31)14-6-4-13(5-7-14)20(30)12-16(21-18(24)3-2-10-29-21)15-8-9-17(19(25)11-15)23(26,27)28/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyZGISHISWCXDNNA-INIZCTEOSA-N
XLogP5.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 162131313
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
1-ethyl-5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]pyridin-2-one
CID 158634639
methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate
CID 148868777
7-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1H-quinolin-4-one
CID 157063350
(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 153267386
(3S)-3-(3-fluoro-2-pyridinyl)-1-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 149380733
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid
CID 148594990
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1-(2-hydroxy-2-methylpropyl)pyridin-2-one
CID 152812232
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
CID 162088166
[3-fluoro-4-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methanamine
CID 107288835
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
CID 123667892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate (CID 162112611) is methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate is COC(=O)c1ccc(C(=O)C[C@@H](c2ccc(C(F)(F)F)c(F)c2)c2ncccc2F)cc1.
What is the InChIKey of methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate?
The InChIKey is ZGISHISWCXDNNA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H16F5NO3/c1-32-22(31)14-6-4-13(5-7-14)20(30)12-16(21-18(24)3-2-10-29-21)15-8-9-17(19(25)11-15)23(26,27)28/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate?
methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate has a molecular weight of 449.38 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate is sourced from PubChem (CID 162112611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).