[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride

C35H40ClF10NO13P2 — CID 45255190

IUPAC[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C[NH2+][C@@H](C)[C@H](OC(=O)OCCOC(COP(=O)(O)O)COP(=O)(O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C35H39F10NO13P2.ClH/c1-18(2)27-13-28(30(54-4)14-29(27)36)26-6-5-22(33(37,38)39)11-21(26)15-46-19(3)31(20-9-23(34(40,41)42)12-24(10-20)35(43,44)45)59-32(47)56-8-7-55-25(16-57-60(48,49)50)17-58-61(51,52)53;/h5-6,9-14,18-19,25,31,46H,7-8,15-17H2,1-4H3,(H2,48,49,50)(H2,51,52,53);1H/t19-,31-;/m0./s1
InChIKeyXMJWOULCALVGOD-GMFVNZQSSA-N
MW970.08 g/mol
LogP4.64
Rot. Bonds19

About [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride (PubChem CID 45255190) has the molecular formula C35H40ClF10NO13P2 and a molecular weight of 970.08 g/mol. Its IUPAC name is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride
PubChem CID45255190
Molecular FormulaC35H40ClF10NO13P2
Molecular Weight970.08 g/mol
Exact Mass969.15
IUPAC Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C[NH2+][C@@H](C)[C@H](OC(=O)OCCOC(COP(=O)(O)O)COP(=O)(O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C35H39F10NO13P2.ClH/c1-18(2)27-13-28(30(54-4)14-29(27)36)26-6-5-22(33(37,38)39)11-21(26)15-46-19(3)31(20-9-23(34(40,41)42)12-24(10-20)35(43,44)45)59-32(47)56-8-7-55-25(16-57-60(48,49)50)17-58-61(51,52)53;/h5-6,9-14,18-19,25,31,46H,7-8,15-17H2,1-4H3,(H2,48,49,50)(H2,51,52,53);1H/t19-,31-;/m0./s1
InChIKeyXMJWOULCALVGOD-GMFVNZQSSA-N
XLogP4.64
TPSA204.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500970.08
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride?
The IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride (CID 45255190) is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride.
What is the SMILES notation for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride?
The canonical SMILES for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C[NH2+][C@@H](C)[C@H](OC(=O)OCCOC(COP(=O)(O)O)COP(=O)(O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride?
The InChIKey is XMJWOULCALVGOD-GMFVNZQSSA-N. The full InChI is InChI=1S/C35H39F10NO13P2.ClH/c1-18(2)27-13-28(30(54-4)14-29(27)36)26-6-5-22(33(37,38)39)11-21(26)15-46-19(3)31(20-9-23(34(40,41)42)12-24(10-20)35(43,44)45)59-32(47)56-8-7-55-25(16-57-60(48,49)50)17-58-61(51,52)53;/h5-6,9-14,18-19,25,31,46H,7-8,15-17H2,1-4H3,(H2,48,49,50)(H2,51,52,53);1H/t19-,31-;/m0./s1.
What are the key properties of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride?
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride has a molecular weight of 970.08 g/mol, XLogP of 4.64, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1,3-diphosphonooxypropan-2-yloxy)ethoxycarbonyloxy]propan-2-yl]-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 45255190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).