bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine

C76H68Cl3F14N13O13PS3Si2- — CID 158695972

IUPACbis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine
SMILESC.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.C[Si](C)(C)[N-][Si](C)(C)C.Nc1ccncn1.P
InChIInChI=1S/C23H10ClF8NO5S.2C21H14ClF3N4O4S.C6H18NSi2.C4H5N3.CH4.H3P/c1-37-15-7-11(23(30,31)32)12(24)8-14(15)33-13-4-3-10(6-9(13)2-5-16(33)34)39(35,36)38-22-20(28)18(26)17(25)19(27)21(22)29;2*1-33-18-9-14(21(23,24)25)15(22)10-17(18)29-16-4-3-13(8-12(16)2-5-20(29)30)34(31,32)28-19-6-7-26-11-27-19;1-8(2,3)7-9(4,5)6;5-4-1-2-6-3-7-4;;/h2-8H,1H3;2*2-11H,1H3,(H,26,27,28);1-6H3;1-3H,(H2,5,6,7);1H4;1H3/q;;;-1;;;
InChIKeyIGYGKONJYXRXNO-UHFFFAOYSA-N
MW1927.14 g/mol
LogP18.44
Rot. Bonds17

About bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine

bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine (PubChem CID 158695972) has the molecular formula C76H68Cl3F14N13O13PS3Si2- and a molecular weight of 1927.14 g/mol. Its IUPAC name is bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine.

Molecular Properties

Compound Namebis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine
PubChem CID158695972
Molecular FormulaC76H68Cl3F14N13O13PS3Si2-
Molecular Weight1927.14 g/mol
Exact Mass1924.23
IUPAC Namebis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine
SMILESC.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.C[Si](C)(C)[N-][Si](C)(C)C.Nc1ccncn1.P
InChIInChI=1S/C23H10ClF8NO5S.2C21H14ClF3N4O4S.C6H18NSi2.C4H5N3.CH4.H3P/c1-37-15-7-11(23(30,31)32)12(24)8-14(15)33-13-4-3-10(6-9(13)2-5-16(33)34)39(35,36)38-22-20(28)18(26)17(25)19(27)21(22)29;2*1-33-18-9-14(21(23,24)25)15(22)10-17(18)29-16-4-3-13(8-12(16)2-5-20(29)30)34(31,32)28-19-6-7-26-11-27-19;1-8(2,3)7-9(4,5)6;5-4-1-2-6-3-7-4;;/h2-8H,1H3;2*2-11H,1H3,(H,26,27,28);1-6H3;1-3H,(H2,5,6,7);1H4;1H3/q;;;-1;;;
InChIKeyIGYGKONJYXRXNO-UHFFFAOYSA-N
XLogP18.44
TPSA346.86 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.14
LogP ≤ 518.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497840
1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497804
1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497881
1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129251464
1-[5-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
4-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonyl chloride;4-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;fluoro-oxo-phosphanylphosphanium;methane;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) 4-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonate;pyrimidin-4-amine
CID 160639591
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 118864927
1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide
CID 162497958
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(5-chloro-3-pyridinyl)boronic acid;bis(1-[4-(5-chloro-3-pyridinyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);phosphane
CID 159500030

Frequently Asked Questions

What is the IUPAC name of bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine?
The IUPAC name of bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine (CID 158695972) is bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine.
What is the SMILES notation for bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine?
The canonical SMILES for bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine is C.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccncn3)ccc21.COc1cc(C(F)(F)F)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.C[Si](C)(C)[N-][Si](C)(C)C.Nc1ccncn1.P.
What is the InChIKey of bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine?
The InChIKey is IGYGKONJYXRXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10ClF8NO5S.2C21H14ClF3N4O4S.C6H18NSi2.C4H5N3.CH4.H3P/c1-37-15-7-11(23(30,31)32)12(24)8-14(15)33-13-4-3-10(6-9(13)2-5-16(33)34)39(35,36)38-22-20(28)18(26)17(25)19(27)21(22)29;2*1-33-18-9-14(21(23,24)25)15(22)10-17(18)29-16-4-3-13(8-12(16)2-5-20(29)30)34(31,32)28-19-6-7-26-11-27-19;1-8(2,3)7-9(4,5)6;5-4-1-2-6-3-7-4;;/h2-8H,1H3;2*2-11H,1H3,(H,26,27,28);1-6H3;1-3H,(H2,5,6,7);1H4;1H3/q;;;-1;;;.
What are the key properties of bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine?
bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine has a molecular weight of 1927.14 g/mol, XLogP of 18.44, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine is sourced from PubChem (CID 158695972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).