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

C20H25F3N2O3 — CID 53317211

IUPAC(1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIInChI=1S/C20H25F3N2O3/c1-20(7-8-20)28-19(27)25-10-5-13(6-11-25)4-9-24-17(26)12-14-15(21)2-3-16(22)18(14)23/h2-3,13H,4-12H2,1H3,(H,24,26)
InChIKeyYDGHOGGGBJJRPT-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.55
Rot. Bonds6

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

(1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 53317211) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID53317211
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name(1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1
InChIInChI=1S/C20H25F3N2O3/c1-20(7-8-20)28-19(27)25-10-5-13(6-11-25)4-9-24-17(26)12-14-15(21)2-3-16(22)18(14)23/h2-3,13H,4-12H2,1H3,(H,24,26)
InChIKeyYDGHOGGGBJJRPT-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.55
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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Related Compounds

(S)-1-methylcyclopropyl 4-(1-fluoro-2-(2-(2,3,6-trifluorophenyl)acetamido)ethyl)piperidine-1-carboxylate
CID 51346816
tert-butyl 4-[(benzoylamino)methyl]tetrahydro-1(2H)-pyridinecarboxylate
CID 2810470
Ethyl 4-[(phenylacetyl)amino]piperidine-1-carboxylate
CID 5127120
tert-butyl 4-{[(2,4-difluorobenzoyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810467
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl 4-{[(4-fluorobenzoyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810466
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210
Tert-butyl 4-(1-(2-(2-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318501
Isopropyl 4-(1-(2-(2,3,6-trifluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318502
Tert-butyl 4-(1-(2-(2,6-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53321124
Tert-butyl 4-(1-(2-(2,5-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53322450
Tert-butyl 4-(1-(2-(2,3-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53323811

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate (CID 53317211) is (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(CCNC(=O)Cc3c(F)ccc(F)c3F)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is YDGHOGGGBJJRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-20(7-8-20)28-19(27)25-10-5-13(6-11-25)4-9-24-17(26)12-14-15(21)2-3-16(22)18(14)23/h2-3,13H,4-12H2,1H3,(H,24,26).
What are the key properties of (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[2-[[2-(2,3,6-trifluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53317211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).