4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid

C17H18F6N2O4 — CID 166745769

IUPAC4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NC(C(F)F)C2(F)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H18F6N2O4/c1-29-14(26)9-2-3-10(17(21,22)23)11(8-9)24-12(13(18)19)16(20)4-6-25(7-5-16)15(27)28/h2-3,8,12-13,24H,4-7H2,1H3,(H,27,28)
InChIKeyVSFYWFNPAWVUKB-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.02
Rot. Bonds5

About 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid

4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 166745769) has the molecular formula C17H18F6N2O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID166745769
Molecular FormulaC17H18F6N2O4
Molecular Weight428.33 g/mol
Exact Mass428.12
IUPAC Name4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NC(C(F)F)C2(F)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H18F6N2O4/c1-29-14(26)9-2-3-10(17(21,22)23)11(8-9)24-12(13(18)19)16(20)4-6-25(7-5-16)15(27)28/h2-3,8,12-13,24H,4-7H2,1H3,(H,27,28)
InChIKeyVSFYWFNPAWVUKB-UHFFFAOYSA-N
XLogP4.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
CID 166746066
4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
CID 166746110
CID 145169423
CID 145169423
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
tert-butyl 4-[2-[5-ethoxycarbonyl-2-(trifluoromethyl)anilino]propyl]piperidine-1-carboxylate
CID 156761348
methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate
CID 166745529
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
CID 166745700
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid (CID 166745769) is 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid is COC(=O)c1ccc(C(F)(F)F)c(NC(C(F)F)C2(F)CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is VSFYWFNPAWVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O4/c1-29-14(26)9-2-3-10(17(21,22)23)11(8-9)24-12(13(18)19)16(20)4-6-25(7-5-16)15(27)28/h2-3,8,12-13,24H,4-7H2,1H3,(H,27,28).
What are the key properties of 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid?
4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 428.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 166745769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).