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

C16H22F4N4O3 — CID 163213122

IUPACtert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate
SMILESCn1cc(C(F)(F)C(=O)N(F)[C@@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H22F4N4O3/c1-15(2,3)27-14(26)23-8-11(17)5-12(9-23)24(20)13(25)16(18,19)10-6-21-22(4)7-10/h6-7,11-12H,5,8-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyXIFYSPOFLKGGJY-NWDGAFQWSA-N
MW394.37 g/mol
LogP2.57
Rot. Bonds3

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

tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate (PubChem CID 163213122) has the molecular formula C16H22F4N4O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate
PubChem CID163213122
Molecular FormulaC16H22F4N4O3
Molecular Weight394.37 g/mol
Exact Mass394.16
IUPAC Nametert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate
SMILESCn1cc(C(F)(F)C(=O)N(F)[C@@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H22F4N4O3/c1-15(2,3)27-14(26)23-8-11(17)5-12(9-23)24(20)13(25)16(18,19)10-6-21-22(4)7-10/h6-7,11-12H,5,8-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyXIFYSPOFLKGGJY-NWDGAFQWSA-N
XLogP2.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
CID 163213124
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
CID 164522773
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate
CID 164522774
Tert-butyl 4-(4-ethylpyrazol-1-yl)-2-(trifluoromethyl)piperidine-1-carboxylate
CID 168945345
Tert-butyl 3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 170711416
Tert-butyl 4-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 170711486
Tert-butyl 4-(2,2-difluoroethyl)-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 170711585
2-Amino-2-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 115290031
2-amino-2-(1-methylpyrazol-4-yl)-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 115290171
2-Amino-2-(1-methylpyrazol-4-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 115290440
2-Amino-2-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 115290860
2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate (CID 163213122) is tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate is Cn1cc(C(F)(F)C(=O)N(F)[C@@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is XIFYSPOFLKGGJY-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22F4N4O3/c1-15(2,3)27-14(26)23-8-11(17)5-12(9-23)24(20)13(25)16(18,19)10-6-21-22(4)7-10/h6-7,11-12H,5,8-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 394.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 163213122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).