actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide

C21H19AcF7N3O4- — CID 86577393

IUPACactinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
SMILES[Ac].[NH-]C[C@H]1CN(c2ccc(OCC(O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H19F7N3O4.Ac/c22-17-6-14(31-9-16(7-29)35-19(31)33)1-2-18(17)34-10-15(32)8-30-13-4-11(20(23,24)25)3-12(5-13)21(26,27)28;/h1-6,15-16,29-30,32H,7-10H2;/q-1;/t15?,16-;/m0./s1
InChIKeyKMHVUSVDLAGOHL-UFUZRDLVSA-N
MW737.39 g/mol
LogP5.09
Rot. Bonds8

About actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide

actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide (PubChem CID 86577393) has the molecular formula C21H19AcF7N3O4- and a molecular weight of 737.39 g/mol. Its IUPAC name is actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide.

Molecular Properties

Compound Nameactinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
PubChem CID86577393
Molecular FormulaC21H19AcF7N3O4-
Molecular Weight737.39 g/mol
Exact Mass737.15
IUPAC Nameactinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
SMILES[Ac].[NH-]C[C@H]1CN(c2ccc(OCC(O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H19F7N3O4.Ac/c22-17-6-14(31-9-16(7-29)35-19(31)33)1-2-18(17)34-10-15(32)8-30-13-4-11(20(23,24)25)3-12(5-13)21(26,27)28;/h1-6,15-16,29-30,32H,7-10H2;/q-1;/t15?,16-;/m0./s1
InChIKeyKMHVUSVDLAGOHL-UFUZRDLVSA-N
XLogP5.09
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide?
The IUPAC name of actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide (CID 86577393) is actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide.
What is the SMILES notation for actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide?
The canonical SMILES for actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide is [Ac].[NH-]C[C@H]1CN(c2ccc(OCC(O)CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)C(=O)O1.
What is the InChIKey of actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide?
The InChIKey is KMHVUSVDLAGOHL-UFUZRDLVSA-N. The full InChI is InChI=1S/C21H19F7N3O4.Ac/c22-17-6-14(31-9-16(7-29)35-19(31)33)1-2-18(17)34-10-15(32)8-30-13-4-11(20(23,24)25)3-12(5-13)21(26,27)28;/h1-6,15-16,29-30,32H,7-10H2;/q-1;/t15?,16-;/m0./s1.
What are the key properties of actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide?
actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide has a molecular weight of 737.39 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[(5S)-3-[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide is sourced from PubChem (CID 86577393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).