ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate

C24H32F2N3O4P — CID 143442260

IUPACethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate
SMILESCC.COC(=O)C(C)NCC1(O)CN(C(=O)c2ccc(P)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C22H26F2N3O4P.C2H6/c1-12-4-6-16(15(23)8-12)26-19-14(5-7-17(32)18(19)24)20(28)27-10-22(30,11-27)9-25-13(2)21(29)31-3;1-2/h4-8,13,25-26,30H,9-11,32H2,1-3H3;1-2H3
InChIKeyPPAHXJRQLGOQKF-UHFFFAOYSA-N
MW495.51 g/mol
LogP2.88
Rot. Bonds7

About ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate

ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate (PubChem CID 143442260) has the molecular formula C24H32F2N3O4P and a molecular weight of 495.51 g/mol. Its IUPAC name is ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate
PubChem CID143442260
Molecular FormulaC24H32F2N3O4P
Molecular Weight495.51 g/mol
Exact Mass495.21
IUPAC Nameethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate
SMILESCC.COC(=O)C(C)NCC1(O)CN(C(=O)c2ccc(P)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C22H26F2N3O4P.C2H6/c1-12-4-6-16(15(23)8-12)26-19-14(5-7-17(32)18(19)24)20(28)27-10-22(30,11-27)9-25-13(2)21(29)31-3;1-2/h4-8,13,25-26,30H,9-11,32H2,1-3H3;1-2H3
InChIKeyPPAHXJRQLGOQKF-UHFFFAOYSA-N
XLogP2.88
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
CID 143702358
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone
CID 143702038
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone
CID 143702229
[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
CID 143702209

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate?
The IUPAC name of ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate (CID 143442260) is ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate.
What is the SMILES notation for ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate?
The canonical SMILES for ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate is CC.COC(=O)C(C)NCC1(O)CN(C(=O)c2ccc(P)c(F)c2Nc2ccc(C)cc2F)C1.
What is the InChIKey of ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate?
The InChIKey is PPAHXJRQLGOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N3O4P.C2H6/c1-12-4-6-16(15(23)8-12)26-19-14(5-7-17(32)18(19)24)20(28)27-10-22(30,11-27)9-25-13(2)21(29)31-3;1-2/h4-8,13,25-26,30H,9-11,32H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate?
ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate has a molecular weight of 495.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate is sourced from PubChem (CID 143442260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).