ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one

C23H31F4N3O3 — CID 144917286

IUPACethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESCC.CC.CC.O=C(CC(c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)N1CCOC1=O
InChIInChI=1S/C17H13F4N3O3.3C2H6/c18-12-3-1-10(2-4-12)13(7-14(25)24-5-6-27-16(24)26)11-8-22-15(23-9-11)17(19,20)21;3*1-2/h1-4,8-9,13H,5-7H2;3*1-2H3
InChIKeyBBCPGTDPFAVQRZ-UHFFFAOYSA-N
MW473.51 g/mol
LogP6.21
Rot. Bonds4

About ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one

ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 144917286) has the molecular formula C23H31F4N3O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID144917286
Molecular FormulaC23H31F4N3O3
Molecular Weight473.51 g/mol
Exact Mass473.23
IUPAC Nameethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESCC.CC.CC.O=C(CC(c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)N1CCOC1=O
InChIInChI=1S/C17H13F4N3O3.3C2H6/c18-12-3-1-10(2-4-12)13(7-14(25)24-5-6-27-16(24)26)11-8-22-15(23-9-11)17(19,20)21;3*1-2/h1-4,8-9,13H,5-7H2;3*1-2H3
InChIKeyBBCPGTDPFAVQRZ-UHFFFAOYSA-N
XLogP6.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one (CID 144917286) is ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one is CC.CC.CC.O=C(CC(c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)N1CCOC1=O.
What is the InChIKey of ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is BBCPGTDPFAVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3.3C2H6/c18-12-3-1-10(2-4-12)13(7-14(25)24-5-6-27-16(24)26)11-8-22-15(23-9-11)17(19,20)21;3*1-2/h1-4,8-9,13H,5-7H2;3*1-2H3.
What are the key properties of ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one?
ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 473.51 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144917286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).