4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid

C17H20ClF3N2O5 — CID 166746121

IUPAC4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(N(O)[C@@H](C)C2CCN(C(=O)O)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O5/c1-9(10-3-5-22(6-4-10)16(25)26)23(27)13-8-11(15(24)28-2)7-12(14(13)18)17(19,20)21/h7-10,27H,3-6H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyCGNGFMNSZNOPEG-VIFPVBQESA-N
MW424.80 g/mol
LogP4.12
Rot. Bonds4

About 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid

4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid (PubChem CID 166746121) has the molecular formula C17H20ClF3N2O5 and a molecular weight of 424.80 g/mol. Its IUPAC name is 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
PubChem CID166746121
Molecular FormulaC17H20ClF3N2O5
Molecular Weight424.80 g/mol
Exact Mass424.10
IUPAC Name4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(N(O)[C@@H](C)C2CCN(C(=O)O)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O5/c1-9(10-3-5-22(6-4-10)16(25)26)23(27)13-8-11(15(24)28-2)7-12(14(13)18)17(19,20)21/h7-10,27H,3-6H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyCGNGFMNSZNOPEG-VIFPVBQESA-N
XLogP4.12
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid (CID 166746121) is 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid is COC(=O)c1cc(N(O)[C@@H](C)C2CCN(C(=O)O)CC2)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is CGNGFMNSZNOPEG-VIFPVBQESA-N. The full InChI is InChI=1S/C17H20ClF3N2O5/c1-9(10-3-5-22(6-4-10)16(25)26)23(27)13-8-11(15(24)28-2)7-12(14(13)18)17(19,20)21/h7-10,27H,3-6H2,1-2H3,(H,25,26)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid?
4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 424.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166746121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).