4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid

C18H23F3N2O4 — CID 166746110

IUPAC4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2(C)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H23F3N2O4/c1-11(17(2)6-8-23(9-7-17)16(25)26)22-14-10-12(15(24)27-3)4-5-13(14)18(19,20)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyYYMIQMBCMNAODH-NSHDSACASA-N
MW388.39 g/mol
LogP4.07
Rot. Bonds4

About 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid

4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid (PubChem CID 166746110) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
PubChem CID166746110
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2(C)CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H23F3N2O4/c1-11(17(2)6-8-23(9-7-17)16(25)26)22-14-10-12(15(24)27-3)4-5-13(14)18(19,20)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyYYMIQMBCMNAODH-NSHDSACASA-N
XLogP4.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid (CID 166746110) is 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid is COC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2(C)CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid?
The InChIKey is YYMIQMBCMNAODH-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-11(17(2)6-8-23(9-7-17)16(25)26)22-14-10-12(15(24)27-3)4-5-13(14)18(19,20)21/h4-5,10-11,22H,6-9H2,1-3H3,(H,25,26)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid?
4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 388.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 166746110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).