tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate

C16H21F5N4O3 — CID 163213124

IUPACtert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)cn1
InChIInChI=1S/C16H21F5N4O3/c1-14(2,3)28-13(27)24-8-11(5-15(17,18)9-24)25(21)12(26)16(19,20)10-6-22-23(4)7-10/h6-7,11H,5,8-9H2,1-4H3
InChIKeyNGOJMNNQWYFGHC-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163213124) has the molecular formula C16H21F5N4O3 and a molecular weight of 412.36 g/mol. Its IUPAC name is tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
PubChem CID163213124
Molecular FormulaC16H21F5N4O3
Molecular Weight412.36 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)cn1
InChIInChI=1S/C16H21F5N4O3/c1-14(2,3)28-13(27)24-8-11(5-15(17,18)9-24)25(21)12(26)16(19,20)10-6-22-23(4)7-10/h6-7,11H,5,8-9H2,1-4H3
InChIKeyNGOJMNNQWYFGHC-UHFFFAOYSA-N
XLogP2.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate (CID 163213124) is tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate is Cn1cc(C(F)(F)C(=O)N(F)C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)cn1.
What is the InChIKey of tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is NGOJMNNQWYFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N4O3/c1-14(2,3)28-13(27)24-8-11(5-15(17,18)9-24)25(21)12(26)16(19,20)10-6-22-23(4)7-10/h6-7,11H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163213124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).