[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate

C18H28F3N5O3 — CID 175333389

IUPAC[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate
SMILESNC(CNCc1cn[nH]c1C1CCC(N2CCOCC2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H28F3N5O3/c19-18(20,21)17(27)29-15(22)11-23-9-13-10-24-25-16(13)12-1-3-14(4-2-12)26-5-7-28-8-6-26/h10,12,14-15,23H,1-9,11,22H2,(H,24,25)
InChIKeySWPKATSXGXKMFX-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.25
Rot. Bonds7

About [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate

[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 175333389) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate
PubChem CID175333389
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC Name[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate
SMILESNC(CNCc1cn[nH]c1C1CCC(N2CCOCC2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H28F3N5O3/c19-18(20,21)17(27)29-15(22)11-23-9-13-10-24-25-16(13)12-1-3-14(4-2-12)26-5-7-28-8-6-26/h10,12,14-15,23H,1-9,11,22H2,(H,24,25)
InChIKeySWPKATSXGXKMFX-UHFFFAOYSA-N
XLogP1.25
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate (CID 175333389) is [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate is NC(CNCc1cn[nH]c1C1CCC(N2CCOCC2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is SWPKATSXGXKMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O3/c19-18(20,21)17(27)29-15(22)11-23-9-13-10-24-25-16(13)12-1-3-14(4-2-12)26-5-7-28-8-6-26/h10,12,14-15,23H,1-9,11,22H2,(H,24,25).
What are the key properties of [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate?
[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 419.45 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175333389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).