dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate

C111H118BrF3K2N16O16 — CID 159789974

IUPACdipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate
SMILESC.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCC#N)c2ccccc12.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC#N)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCc4nn[nH]n4)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)O)c2)CC1.N#CCOc1ccc(N)c2ccccc12.O=CO[O-].[C-]#[N+]CBr.[H-].[K+].[K+]
InChIInChI=1S/C25H25FN6O2.C25H24FN3O2.C17H18N2O3.C15H17NO3.C13H16FNO2.C12H10N2O.C2H2BrN.CH2O3.CH4.2K.H/c1-16-8-10-32(11-9-16)19-13-17(12-18(26)14-19)25(33)27-22-6-7-23(21-5-3-2-4-20(21)22)34-15-24-28-30-31-29-24;1-17-8-11-29(12-9-17)20-15-18(14-19(26)16-20)25(30)28-23-6-7-24(31-13-10-27)22-5-3-2-4-21(22)23;1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12;13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12;1-4-2-3;2-1-4-3;;;;/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,33)(H,28,29,30,31);2-7,14-17H,8-9,11-13H2,1H3,(H,28,30);4-9H,11H2,1-3H3,(H,19,20);4-9,17H,1-3H3,(H,16,18);6-9H,2-5H2,1H3,(H,16,17);1-6H,8,14H2;2H2;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyCMGQOQAXASAZQR-UHFFFAOYSA-M
MW2147.35 g/mol
LogP17.45
Rot. Bonds20

About dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate

dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate (PubChem CID 159789974) has the molecular formula C111H118BrF3K2N16O16 and a molecular weight of 2147.35 g/mol. Its IUPAC name is dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate
PubChem CID159789974
Molecular FormulaC111H118BrF3K2N16O16
Molecular Weight2147.35 g/mol
Exact Mass2144.73
IUPAC Namedipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate
SMILESC.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCC#N)c2ccccc12.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC#N)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCc4nn[nH]n4)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)O)c2)CC1.N#CCOc1ccc(N)c2ccccc12.O=CO[O-].[C-]#[N+]CBr.[H-].[K+].[K+]
InChIInChI=1S/C25H25FN6O2.C25H24FN3O2.C17H18N2O3.C15H17NO3.C13H16FNO2.C12H10N2O.C2H2BrN.CH2O3.CH4.2K.H/c1-16-8-10-32(11-9-16)19-13-17(12-18(26)14-19)25(33)27-22-6-7-23(21-5-3-2-4-20(21)22)34-15-24-28-30-31-29-24;1-17-8-11-29(12-9-17)20-15-18(14-19(26)16-20)25(30)28-23-6-7-24(31-13-10-27)22-5-3-2-4-21(22)23;1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12;13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12;1-4-2-3;2-1-4-3;;;;/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,33)(H,28,29,30,31);2-7,14-17H,8-9,11-13H2,1H3,(H,28,30);4-9H,11H2,1-3H3,(H,19,20);4-9,17H,1-3H3,(H,16,18);6-9H,2-5H2,1H3,(H,16,17);1-6H,8,14H2;2H2;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyCMGQOQAXASAZQR-UHFFFAOYSA-M
XLogP17.45
TPSA444.60 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002147.35
LogP ≤ 517.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate?
The IUPAC name of dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate (CID 159789974) is dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate.
What is the SMILES notation for dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate?
The canonical SMILES for dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate is C.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCC#N)c2ccccc12.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC#N)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCc4nn[nH]n4)c4ccccc34)c2)CC1.CC1CCN(c2cc(F)cc(C(=O)O)c2)CC1.N#CCOc1ccc(N)c2ccccc12.O=CO[O-].[C-]#[N+]CBr.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate?
The InChIKey is CMGQOQAXASAZQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25FN6O2.C25H24FN3O2.C17H18N2O3.C15H17NO3.C13H16FNO2.C12H10N2O.C2H2BrN.CH2O3.CH4.2K.H/c1-16-8-10-32(11-9-16)19-13-17(12-18(26)14-19)25(33)27-22-6-7-23(21-5-3-2-4-20(21)22)34-15-24-28-30-31-29-24;1-17-8-11-29(12-9-17)20-15-18(14-19(26)16-20)25(30)28-23-6-7-24(31-13-10-27)22-5-3-2-4-21(22)23;1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12;13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12;1-4-2-3;2-1-4-3;;;;/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,33)(H,28,29,30,31);2-7,14-17H,8-9,11-13H2,1H3,(H,28,30);4-9H,11H2,1-3H3,(H,19,20);4-9,17H,1-3H3,(H,16,18);6-9H,2-5H2,1H3,(H,16,17);1-6H,8,14H2;2H2;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate?
dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate has a molecular weight of 2147.35 g/mol, XLogP of 17.45, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(4-aminonaphthalen-1-yl)oxyacetonitrile;bromo(isocyano)methane;tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;N-[4-(cyanomethoxy)naphthalen-1-yl]-3-fluoro-5-(4-methylpiperidin-1-yl)benzamide;3-fluoro-5-(4-methylpiperidin-1-yl)benzoic acid;3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-(2H-tetrazol-5-ylmethoxy)naphthalen-1-yl]benzamide;hydride;methane;oxido formate is sourced from PubChem (CID 159789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).