1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C21H19ClF4N4O4S — CID 87305625

IUPAC1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESNS(=O)(=O)C(CC(F)(F)F)c1cccc(-c2nc(C3CCOCC3)oc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C21H19ClF4N4O4S/c22-20-28-7-4-14(29-20)18-17(30-19(34-18)11-5-8-33-9-6-11)13-3-1-2-12(16(13)23)15(35(27,31)32)10-21(24,25)26/h1-4,7,11,15H,5-6,8-10H2,(H2,27,31,32)
InChIKeyRCIZTNDYGXBEGB-UHFFFAOYSA-N
MW534.92 g/mol
LogP4.77
Rot. Bonds6

About 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 87305625) has the molecular formula C21H19ClF4N4O4S and a molecular weight of 534.92 g/mol. Its IUPAC name is 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID87305625
Molecular FormulaC21H19ClF4N4O4S
Molecular Weight534.92 g/mol
Exact Mass534.08
IUPAC Name1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESNS(=O)(=O)C(CC(F)(F)F)c1cccc(-c2nc(C3CCOCC3)oc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C21H19ClF4N4O4S/c22-20-28-7-4-14(29-20)18-17(30-19(34-18)11-5-8-33-9-6-11)13-3-1-2-12(16(13)23)15(35(27,31)32)10-21(24,25)26/h1-4,7,11,15H,5-6,8-10H2,(H2,27,31,32)
InChIKeyRCIZTNDYGXBEGB-UHFFFAOYSA-N
XLogP4.77
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 87305625) is 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is NS(=O)(=O)C(CC(F)(F)F)c1cccc(-c2nc(C3CCOCC3)oc2-c2ccnc(Cl)n2)c1F.
What is the InChIKey of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is RCIZTNDYGXBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O4S/c22-20-28-7-4-14(29-20)18-17(30-19(34-18)11-5-8-33-9-6-11)13-3-1-2-12(16(13)23)15(35(27,31)32)10-21(24,25)26/h1-4,7,11,15H,5-6,8-10H2,(H2,27,31,32).
What are the key properties of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 534.92 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 87305625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).