3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C23H30F4N4O2 — CID 54592147

IUPAC3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCCC2)nn1
InChIInChI=1S/C23H30F4N4O2/c1-3-4-10-17(18(32)13-33-22-20(26)15(24)11-16(25)21(22)27)31-12-19(29-30-31)23(2,28)14-8-6-5-7-9-14/h11-12,14,17H,3-10,13,28H2,1-2H3/t17?,23-/m0/s1
InChIKeyXZWHYFHSWDMILV-VXLWULRPSA-N
MW470.51 g/mol
LogP4.97
Rot. Bonds10

About 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592147) has the molecular formula C23H30F4N4O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592147
Molecular FormulaC23H30F4N4O2
Molecular Weight470.51 g/mol
Exact Mass470.23
IUPAC Name3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCCC2)nn1
InChIInChI=1S/C23H30F4N4O2/c1-3-4-10-17(18(32)13-33-22-20(26)15(24)11-16(25)21(22)27)31-12-19(29-30-31)23(2,28)14-8-6-5-7-9-14/h11-12,14,17H,3-10,13,28H2,1-2H3/t17?,23-/m0/s1
InChIKeyXZWHYFHSWDMILV-VXLWULRPSA-N
XLogP4.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592147) is 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)C2CCCCC2)nn1.
What is the InChIKey of 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is XZWHYFHSWDMILV-VXLWULRPSA-N. The full InChI is InChI=1S/C23H30F4N4O2/c1-3-4-10-17(18(32)13-33-22-20(26)15(24)11-16(25)21(22)27)31-12-19(29-30-31)23(2,28)14-8-6-5-7-9-14/h11-12,14,17H,3-10,13,28H2,1-2H3/t17?,23-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 470.51 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-amino-1-cyclohexylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).