(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C17H15ClF4N2O2 — CID 58255211

IUPAC(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1cnc(Cl)c(F)c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H15ClF4N2O2/c1-10(4-12(25)5-11-6-14(19)16(18)24-7-11)15-3-2-13(8-23-15)26-9-17(20,21)22/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m0/s1
InChIKeyKHDLDSYCBWHFHN-JTQLQIEISA-N
MW390.76 g/mol
LogP4.52
Rot. Bonds7

About (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255211) has the molecular formula C17H15ClF4N2O2 and a molecular weight of 390.76 g/mol. Its IUPAC name is (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255211
Molecular FormulaC17H15ClF4N2O2
Molecular Weight390.76 g/mol
Exact Mass390.08
IUPAC Name(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1cnc(Cl)c(F)c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H15ClF4N2O2/c1-10(4-12(25)5-11-6-14(19)16(18)24-7-11)15-3-2-13(8-23-15)26-9-17(20,21)22/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m0/s1
InChIKeyKHDLDSYCBWHFHN-JTQLQIEISA-N
XLogP4.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255211) is (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1cnc(Cl)c(F)c1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is KHDLDSYCBWHFHN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClF4N2O2/c1-10(4-12(25)5-11-6-14(19)16(18)24-7-11)15-3-2-13(8-23-15)26-9-17(20,21)22/h2-3,6-8,10H,4-5,9H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 390.76 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(6-chloro-5-fluoro-3-pyridinyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).