tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate

C23H38F2N4O3 — CID 167439853

IUPACtert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCC2CCC(n3cc(N)c(C(F)F)n3)CC2)CC1
InChIInChI=1S/C23H38F2N4O3/c1-23(2,3)32-22(30)28-11-8-16(9-12-28)10-13-31-15-17-4-6-18(7-5-17)29-14-19(26)20(27-29)21(24)25/h14,16-18,21H,4-13,15,26H2,1-3H3
InChIKeyQAOYCEHTDCFFPI-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 167439853) has the molecular formula C23H38F2N4O3 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
PubChem CID167439853
Molecular FormulaC23H38F2N4O3
Molecular Weight456.58 g/mol
Exact Mass456.29
IUPAC Nametert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCC2CCC(n3cc(N)c(C(F)F)n3)CC2)CC1
InChIInChI=1S/C23H38F2N4O3/c1-23(2,3)32-22(30)28-11-8-16(9-12-28)10-13-31-15-17-4-6-18(7-5-17)29-14-19(26)20(27-29)21(24)25/h14,16-18,21H,4-13,15,26H2,1-3H3
InChIKeyQAOYCEHTDCFFPI-UHFFFAOYSA-N
XLogP5.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 171572343
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-(1-fluoroethoxymethyl)piperidine-1-carboxylate
CID 134168095
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate (CID 167439853) is tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOCC2CCC(n3cc(N)c(C(F)F)n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is QAOYCEHTDCFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2N4O3/c1-23(2,3)32-22(30)28-11-8-16(9-12-28)10-13-31-15-17-4-6-18(7-5-17)29-14-19(26)20(27-29)21(24)25/h14,16-18,21H,4-13,15,26H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).