CID 169428308

C51H77BF3N3O8P — CID 169428308

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(Cc1ccc(F)cc1)OCC.Fc1ccc(CC2CCNCC2)cc1.[B].[H][2H]
InChIInChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.CH4.B.H2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h4-7,12H,8-11H2,1-3H3;1-4,11,14H,5-9H2;5-8H,3-4,9H2,1-2H3;4-7H2,1-3H3;1H4;;1H/i;;;;;;1+1
InChIKeyOECNFHQVDFKABO-KTTJZPQESA-N
MW959.98 g/mol
LogP12.29
Rot. Bonds9

About CID 169428308

CID 169428308 (PubChem CID 169428308) has the molecular formula C51H77BF3N3O8P and a molecular weight of 959.98 g/mol.

Molecular Properties

Compound NameCID 169428308
PubChem CID169428308
Molecular FormulaC51H77BF3N3O8P
Molecular Weight959.98 g/mol
Exact Mass959.56
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(Cc1ccc(F)cc1)OCC.Fc1ccc(CC2CCNCC2)cc1.[B].[H][2H]
InChIInChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.CH4.B.H2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h4-7,12H,8-11H2,1-3H3;1-4,11,14H,5-9H2;5-8H,3-4,9H2,1-2H3;4-7H2,1-3H3;1H4;;1H/i;;;;;;1+1
InChIKeyOECNFHQVDFKABO-KTTJZPQESA-N
XLogP12.29
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.98
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 169431280
CID 169431280
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
CID 165081758
tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160945142
tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine
CID 159371537
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
CID 165027259
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
CID 131847948
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate
CID 157358123
tert-butyl 4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[3-(chloromethyl)phenoxy]-5-fluoropyridine;2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-fluoropyridine;2,5-difluoropyridine;5-fluoro-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methanol;4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methylidene]-N-[(1R,2S)-2-phenylcyclopropyl]piperidine-1-carboxamide;3-(hydroxymethyl)phenol;methane;phenyl N-[(1R,2S)-2-phenylcyclopropyl]carbamate;thionyl dichloride
CID 167562423

Frequently Asked Questions

What is the IUPAC name of CID 169428308?
The IUPAC name of CID 169428308 (CID 169428308) is not available.
What is the SMILES notation for CID 169428308?
The canonical SMILES for CID 169428308 is C.CC(C)(C)OC(=O)N1CCC(=Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(Cc1ccc(F)cc1)OCC.Fc1ccc(CC2CCNCC2)cc1.[B].[H][2H].
What is the InChIKey of CID 169428308?
The InChIKey is OECNFHQVDFKABO-KTTJZPQESA-N. The full InChI is InChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.CH4.B.H2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;;;/h4-7,12H,8-11H2,1-3H3;1-4,11,14H,5-9H2;5-8H,3-4,9H2,1-2H3;4-7H2,1-3H3;1H4;;1H/i;;;;;;1+1.
What are the key properties of CID 169428308?
CID 169428308 has a molecular weight of 959.98 g/mol, XLogP of 12.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428308 is sourced from PubChem (CID 169428308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).