sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate

C26H26ClF3N3NaO5 — CID 131747744

IUPACsodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)no1.[Na+]
InChIInChI=1S/C26H27ClF3N3O5.Na/c1-25(2,3)26(29,30)19-12-18(32-37-19)24-22(13-4-5-13)23(33-38-24)14(6-9-21(35)36)10-20(34)31-17-8-7-15(27)11-16(17)28;/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,31,34)(H,35,36);/q;+1/p-1/t14-;/m0./s1
InChIKeyVXNMQVJFCSVCFV-UQKRIMTDSA-M
MW575.95 g/mol
LogP2.78
Rot. Bonds10

About sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate

sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate (PubChem CID 131747744) has the molecular formula C26H26ClF3N3NaO5 and a molecular weight of 575.95 g/mol. Its IUPAC name is sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate.

Molecular Properties

Compound Namesodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate
PubChem CID131747744
Molecular FormulaC26H26ClF3N3NaO5
Molecular Weight575.95 g/mol
Exact Mass575.14
IUPAC Namesodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)no1.[Na+]
InChIInChI=1S/C26H27ClF3N3O5.Na/c1-25(2,3)26(29,30)19-12-18(32-37-19)24-22(13-4-5-13)23(33-38-24)14(6-9-21(35)36)10-20(34)31-17-8-7-15(27)11-16(17)28;/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,31,34)(H,35,36);/q;+1/p-1/t14-;/m0./s1
InChIKeyVXNMQVJFCSVCFV-UQKRIMTDSA-M
XLogP2.78
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The IUPAC name of sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate (CID 131747744) is sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate.
What is the SMILES notation for sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The canonical SMILES for sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate is CC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)no1.[Na+].
What is the InChIKey of sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The InChIKey is VXNMQVJFCSVCFV-UQKRIMTDSA-M. The full InChI is InChI=1S/C26H27ClF3N3O5.Na/c1-25(2,3)26(29,30)19-12-18(32-37-19)24-22(13-4-5-13)23(33-38-24)14(6-9-21(35)36)10-20(34)31-17-8-7-15(27)11-16(17)28;/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,31,34)(H,35,36);/q;+1/p-1/t14-;/m0./s1.
What are the key properties of sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate?
sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate has a molecular weight of 575.95 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate is sourced from PubChem (CID 131747744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).