propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

C20H27F3N2O3 — CID 53318502

IUPACpropan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)CNC(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-12(2)28-20(27)25-8-6-14(7-9-25)13(3)11-24-18(26)10-15-16(21)4-5-17(22)19(15)23/h4-5,12-14H,6-11H2,1-3H3,(H,24,26)
InChIKeyYOVLZIDAFGCSGF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.66
Rot. Bonds6

About propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (PubChem CID 53318502) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
PubChem CID53318502
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Namepropan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)CNC(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C20H27F3N2O3/c1-12(2)28-20(27)25-8-6-14(7-9-25)13(3)11-24-18(26)10-15-16(21)4-5-17(22)19(15)23/h4-5,12-14H,6-11H2,1-3H3,(H,24,26)
InChIKeyYOVLZIDAFGCSGF-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(S)-1-methylcyclopropyl 4-(1-fluoro-2-(2-(2,3,6-trifluorophenyl)acetamido)ethyl)piperidine-1-carboxylate
CID 51346816
Ethyl 4-[(phenylacetyl)amino]piperidine-1-carboxylate
CID 5127120
Carperone
CID 30429
2-(4-fluorophenyl)-N-(3-isopropoxypropyl)acetamide
CID 2228387
tert-butyl 4-{[(2,4-difluorobenzoyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810467
Ethyl 4-[(3-phenylpropanoyl)amino]piperidine-1-carboxylate
CID 4566793
tert-butyl 4-{[(4-fluorobenzoyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810466
Ethyl 4-(2-phenylbutanoyl)piperazine-1-carboxylate
CID 2922317
N-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-2,2-bis-(4-fluoro-phenyl)-acetamide
CID 10092397
N-(3,4-difluorobenzyl)-3-[1-(3-methoxypropanoyl)piperidin-3-yl]propanamide
CID 16188105
N-{[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl}-1-(4-fluorophenyl)cyclohexanecarboxamide
CID 25130210
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (CID 53318502) is propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C(C)CNC(=O)Cc2c(F)ccc(F)c2F)CC1.
What is the InChIKey of propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is YOVLZIDAFGCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-12(2)28-20(27)25-8-6-14(7-9-25)13(3)11-24-18(26)10-15-16(21)4-5-17(22)19(15)23/h4-5,12-14H,6-11H2,1-3H3,(H,24,26).
What are the key properties of propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53318502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).