1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol

C22H20ClF4N3O — CID 91200139

IUPAC1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol
SMILESOC(c1cc(F)ccc1Cl)C(CNc1cccc2nccnc12)(C1CCC1)C(F)(F)F
InChIInChI=1S/C22H20ClF4N3O/c23-16-8-7-14(24)11-15(16)20(31)21(22(25,26)27,13-3-1-4-13)12-30-18-6-2-5-17-19(18)29-10-9-28-17/h2,5-11,13,20,30-31H,1,3-4,12H2
InChIKeyJPRKMDLCJAFOGP-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.92
Rot. Bonds6

About 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol

1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol (PubChem CID 91200139) has the molecular formula C22H20ClF4N3O and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol
PubChem CID91200139
Molecular FormulaC22H20ClF4N3O
Molecular Weight453.87 g/mol
Exact Mass453.12
IUPAC Name1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol
SMILESOC(c1cc(F)ccc1Cl)C(CNc1cccc2nccnc12)(C1CCC1)C(F)(F)F
InChIInChI=1S/C22H20ClF4N3O/c23-16-8-7-14(24)11-15(16)20(31)21(22(25,26)27,13-3-1-4-13)12-30-18-6-2-5-17-19(18)29-10-9-28-17/h2,5-11,13,20,30-31H,1,3-4,12H2
InChIKeyJPRKMDLCJAFOGP-UHFFFAOYSA-N
XLogP5.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol (CID 91200139) is 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol is OC(c1cc(F)ccc1Cl)C(CNc1cccc2nccnc12)(C1CCC1)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol?
The InChIKey is JPRKMDLCJAFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O/c23-16-8-7-14(24)11-15(16)20(31)21(22(25,26)27,13-3-1-4-13)12-30-18-6-2-5-17-19(18)29-10-9-28-17/h2,5-11,13,20,30-31H,1,3-4,12H2.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol?
1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol has a molecular weight of 453.87 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-2-cyclobutyl-3,3,3-trifluoro-2-[(quinoxalin-5-ylamino)methyl]propan-1-ol is sourced from PubChem (CID 91200139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).