tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate

C75H63F24N15O13PS3+3 — CID 122514833

About tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate

tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate (PubChem CID 122514833) has the molecular formula C75H63F24N15O13PS3+3 and a molecular weight of 1965.55 g/mol. Its IUPAC name is tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
• PubChem CID: 122514833
• Molecular Formula: C75H63F24N15O13PS3+3
• Molecular Weight: 1965.55 g/mol
• Exact Mass: 1964.32
• IUPAC Name: tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCOP(=O)(OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)[N+]1(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C75H60F24N15O13PS3/c1-37-55(79)19-61(112(37,129(119,120)49-10-4-46(76)5-11-49)31-40-16-58(100-28-52(40)70(82,83)84)43-22-103-67(104-23-43)73(91,92)93)64(115)109-34-125-128(118,126-35-110-65(116)62-20-56(80)38(2)113(62,130(121,122)50-12-6-47(77)7-13-50)32-41-17-59(101-29-53(41)71(85,86)87)44-24-105-68(106-25-44)74(94,95)96)127-36-111-66(117)63-21-57(81)39(3)114(63,131(123,124)51-14-8-48(78)9-15-51)33-42-18-60(102-30-54(42)72(88,89)90)45-26-107-69(108-27-45)75(97,98)99/h4-18,22-30,37-39,55-57,61-63H,19-21,31-36H2,1-3H3/p+3/t37-,38-,39-,55+,56+,57+,61-,62-,63-,112?,113?,114?,128?/m0/s1
• InChIKey: DONNHVVXEYJLHI-WHXXRDLASA-Q
• XLogP: 14.17
• TPSA: 350.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.55
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?

The IUPAC name of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate (CID 122514833) is tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate.

What is the SMILES notation for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?

The canonical SMILES for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCOP(=O)(OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)OCNC(=O)[C@@H]2C[C@@H](F)[C@H](C)[N+]2(Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)[N+]1(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?

The InChIKey is DONNHVVXEYJLHI-WHXXRDLASA-Q. The full InChI is InChI=1S/C75H60F24N15O13PS3/c1-37-55(79)19-61(112(37,129(119,120)49-10-4-46(76)5-11-49)31-40-16-58(100-28-52(40)70(82,83)84)43-22-103-67(104-23-43)73(91,92)93)64(115)109-34-125-128(118,126-35-110-65(116)62-20-56(80)38(2)113(62,130(121,122)50-12-6-47(77)7-13-50)32-41-17-59(101-29-53(41)71(85,86)87)44-24-105-68(106-25-44)74(94,95)96)127-36-111-66(117)63-21-57(81)39(3)114(63,131(123,124)51-14-8-48(78)9-15-51)33-42-18-60(102-30-54(42)72(88,89)90)45-26-107-69(108-27-45)75(97,98)99/h4-18,22-30,37-39,55-57,61-63H,19-21,31-36H2,1-3H3/p+3/t37-,38-,39-,55+,56+,57+,61-,62-,63-,112?,113?,114?,128?/m0/s1.

What are the key properties of tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate?

tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate has a molecular weight of 1965.55 g/mol, XLogP of 14.17, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate is sourced from PubChem (CID 122514833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).