CID 169431280

C52H79BF3N3O8P — CID 169431280

IUPAC—
SMILESC.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]
InChIInChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.2CH4.B/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;2*1H4;
InChIKeyYYFJKRNOKXBNKS-UHFFFAOYSA-N
MW973.00 g/mol
LogP12.68
Rot. Bonds9

About CID 169431280

CID 169431280 (PubChem CID 169431280) has the molecular formula C52H79BF3N3O8P and a molecular weight of 973.00 g/mol.

Molecular Properties

Compound NameCID 169431280
PubChem CID169431280
Molecular FormulaC52H79BF3N3O8P
Molecular Weight973.00 g/mol
Exact Mass972.56
IUPAC Name—
SMILESC.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]
InChIInChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.2CH4.B/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;2*1H4;
InChIKeyYYFJKRNOKXBNKS-UHFFFAOYSA-N
XLogP12.68
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.00
LogP ≤ 512.68
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 169428308
CID 169428308
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-[[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-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
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 169431280?
The IUPAC name of CID 169431280 (CID 169431280) is not available.
What is the SMILES notation for CID 169431280?
The canonical SMILES for CID 169431280 is C.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].
What is the InChIKey of CID 169431280?
The InChIKey is YYFJKRNOKXBNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2.C12H16FN.C11H16FO3P.C10H17NO3.2CH4.B/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;2*1H4;.
What are the key properties of CID 169431280?
CID 169431280 has a molecular weight of 973.00 g/mol, XLogP of 12.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169431280 is sourced from PubChem (CID 169431280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).