[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)

C37H56F7N6O16P — CID 137108381

About [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)

[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol) (PubChem CID 137108381) has the molecular formula C37H56F7N6O16P and a molecular weight of 1004.84 g/mol. Its IUPAC name is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol).

Molecular Properties

• Compound Name: [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)
• PubChem CID: 137108381
• Molecular Formula: C37H56F7N6O16P
• Molecular Weight: 1004.84 g/mol
• Exact Mass: 1004.34
• IUPAC Name: [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)
• SMILES: CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19?,20-;2*4-,5+,6-,7-/m111/s1
• InChIKey: VRQHBYGYXDWZDL-SULQFKBISA-N
• XLogP: -2.35
• TPSA: 356.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.84
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)?

The IUPAC name of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol) (CID 137108381) is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol).

What is the SMILES notation for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)?

The canonical SMILES for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol) is CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)?

The InChIKey is VRQHBYGYXDWZDL-SULQFKBISA-N. The full InChI is InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19?,20-;2*4-,5+,6-,7-/m111/s1.

What are the key properties of [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol)?

[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol) has a molecular weight of 1004.84 g/mol, XLogP of -2.35, 19 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;bis((2S,3R,4R,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol) is sourced from PubChem (CID 137108381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).