(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate

C20H24F4N2O3 — CID 51346816

IUPAC(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC([C@H](F)CNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIInChI=1S/C20H24F4N2O3/c1-20(6-7-20)29-19(28)26-8-4-12(5-9-26)16(23)11-25-17(27)10-13-14(21)2-3-15(22)18(13)24/h2-3,12,16H,4-11H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyQCIKTRZVLCLGFT-MRXNPFEDSA-N
MW416.42 g/mol
LogP3.50
Rot. Bonds6

About (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 51346816) has the molecular formula C20H24F4N2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID51346816
Molecular FormulaC20H24F4N2O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC([C@H](F)CNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIInChI=1S/C20H24F4N2O3/c1-20(6-7-20)29-19(28)26-8-4-12(5-9-26)16(23)11-25-17(27)10-13-14(21)2-3-15(22)18(13)24/h2-3,12,16H,4-11H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyQCIKTRZVLCLGFT-MRXNPFEDSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate (CID 51346816) is (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC([C@H](F)CNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is QCIKTRZVLCLGFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24F4N2O3/c1-20(6-7-20)29-19(28)26-8-4-12(5-9-26)16(23)11-25-17(27)10-13-14(21)2-3-15(22)18(13)24/h2-3,12,16H,4-11H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[(1S)-1-fluoro-2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 51346816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).