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

C24H41F2N5O3 — CID 167439856

IUPACtert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCCC2(O)CCC(n3cc(N)c(C(F)F)n3)CC2)CC1
InChIInChI=1S/C24H41F2N5O3/c1-23(2,3)34-22(32)30-14-7-17(8-15-30)6-12-28-13-11-24(33)9-4-18(5-10-24)31-16-19(27)20(29-31)21(25)26/h16-18,21,28,33H,4-15,27H2,1-3H3
InChIKeyHRKPMJCETDDONS-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.27
Rot. Bonds8

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

tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167439856) has the molecular formula C24H41F2N5O3 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate
PubChem CID167439856
Molecular FormulaC24H41F2N5O3
Molecular Weight485.62 g/mol
Exact Mass485.32
IUPAC Nametert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCCC2(O)CCC(n3cc(N)c(C(F)F)n3)CC2)CC1
InChIInChI=1S/C24H41F2N5O3/c1-23(2,3)34-22(32)30-14-7-17(8-15-30)6-12-28-13-11-24(33)9-4-18(5-10-24)31-16-19(27)20(29-31)21(25)26/h16-18,21,28,33H,4-15,27H2,1-3H3
InChIKeyHRKPMJCETDDONS-UHFFFAOYSA-N
XLogP4.27
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate (CID 167439856) is tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCCC2(O)CCC(n3cc(N)c(C(F)F)n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is HRKPMJCETDDONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F2N5O3/c1-23(2,3)34-22(32)30-14-7-17(8-15-30)6-12-28-13-11-24(33)9-4-18(5-10-24)31-16-19(27)20(29-31)21(25)26/h16-18,21,28,33H,4-15,27H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 485.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-1-hydroxycyclohexyl]ethylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167439856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).