CID 165104963

C59H73B2F11N4NaO9S — CID 165104963

IUPAC—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)cc(F)c2)=NC1.CC1CCC(c2cc(F)cc(F)c2)NC1.OB(O)c1cc(F)cc(F)c1.[B].[H-].[Na+]
InChIInChI=1S/C17H21F2NO2.C12H18F3NO5S.C12H15F2N.C12H13F2N.C6H5BF2O2.B.Na.H/c1-11-5-6-15(12-7-13(18)9-14(19)8-12)20(10-11)16(21)22-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-12(15-7-8)9-4-10(13)6-11(14)5-9;8-5-1-4(7(10)11)2-6(9)3-5;;;/h6-9,11H,5,10H2,1-4H3;6,8H,5,7H2,1-4H3;4-6,8,12,15H,2-3,7H2,1H3;4-6,8H,2-3,7H2,1H3;1-3,10-11H;;;/q;;;;;;+1;-1
InChIKeyCDXLLQBKWJVFEC-UHFFFAOYSA-N
MW1267.91 g/mol
LogP10.14
Rot. Bonds6

About CID 165104963

CID 165104963 (PubChem CID 165104963) has the molecular formula C59H73B2F11N4NaO9S and a molecular weight of 1267.91 g/mol.

Molecular Properties

Compound NameCID 165104963
PubChem CID165104963
Molecular FormulaC59H73B2F11N4NaO9S
Molecular Weight1267.91 g/mol
Exact Mass1267.50
IUPAC Name—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)cc(F)c2)=NC1.CC1CCC(c2cc(F)cc(F)c2)NC1.OB(O)c1cc(F)cc(F)c1.[B].[H-].[Na+]
InChIInChI=1S/C17H21F2NO2.C12H18F3NO5S.C12H15F2N.C12H13F2N.C6H5BF2O2.B.Na.H/c1-11-5-6-15(12-7-13(18)9-14(19)8-12)20(10-11)16(21)22-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-12(15-7-8)9-4-10(13)6-11(14)5-9;8-5-1-4(7(10)11)2-6(9)3-5;;;/h6-9,11H,5,10H2,1-4H3;6,8H,5,7H2,1-4H3;4-6,8,12,15H,2-3,7H2,1H3;4-6,8H,2-3,7H2,1H3;1-3,10-11H;;;/q;;;;;;+1;-1
InChIKeyCDXLLQBKWJVFEC-UHFFFAOYSA-N
XLogP10.14
TPSA167.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.91
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 165102479
CID 165102479
CID 165104916
CID 165104916
CID 165037823
CID 165037823
CID 167669781
CID 167669781
tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114998
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165040140
tert-butyl 3-methyl-6-[2-oxo-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;6-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 174054455
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl (3S)-6-[4-[2-(dimethylamino)ethyl]phenyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 165029651
tert-butyl (3S)-6-(5-chloro-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114551
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845

Frequently Asked Questions

What is the IUPAC name of CID 165104963?
The IUPAC name of CID 165104963 (CID 165104963) is not available.
What is the SMILES notation for CID 165104963?
The canonical SMILES for CID 165104963 is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cc(F)cc(F)c2)=NC1.CC1CCC(c2cc(F)cc(F)c2)NC1.OB(O)c1cc(F)cc(F)c1.[B].[H-].[Na+].
What is the InChIKey of CID 165104963?
The InChIKey is CDXLLQBKWJVFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2.C12H18F3NO5S.C12H15F2N.C12H13F2N.C6H5BF2O2.B.Na.H/c1-11-5-6-15(12-7-13(18)9-14(19)8-12)20(10-11)16(21)22-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-12(15-7-8)9-4-10(13)6-11(14)5-9;8-5-1-4(7(10)11)2-6(9)3-5;;;/h6-9,11H,5,10H2,1-4H3;6,8H,5,7H2,1-4H3;4-6,8,12,15H,2-3,7H2,1H3;4-6,8H,2-3,7H2,1H3;1-3,10-11H;;;/q;;;;;;+1;-1.
What are the key properties of CID 165104963?
CID 165104963 has a molecular weight of 1267.91 g/mol, XLogP of 10.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165104963 is sourced from PubChem (CID 165104963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).