[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid

C26H36F5NO7 — CID 67672470

IUPAC[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35F2NO5.C2HF3O2/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20;3-2(4,5)1(6)7/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3;(H,6,7)/t20-,22-,23+;/m1./s1
InChIKeyBFTHSZCLNNIABM-QKBKGCIOSA-N
MW569.56 g/mol
LogP4.90
Rot. Bonds14

About [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid

[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 67672470) has the molecular formula C26H36F5NO7 and a molecular weight of 569.56 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID67672470
Molecular FormulaC26H36F5NO7
Molecular Weight569.56 g/mol
Exact Mass569.24
IUPAC Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35F2NO5.C2HF3O2/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20;3-2(4,5)1(6)7/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3;(H,6,7)/t20-,22-,23+;/m1./s1
InChIKeyBFTHSZCLNNIABM-QKBKGCIOSA-N
XLogP4.90
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid (CID 67672470) is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is C=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is BFTHSZCLNNIABM-QKBKGCIOSA-N. The full InChI is InChI=1S/C24H35F2NO5.C2HF3O2/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20;3-2(4,5)1(6)7/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3;(H,6,7)/t20-,22-,23+;/m1./s1.
What are the key properties of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid?
[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 569.56 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67672470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).