tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid

C52H66F6N8O14 — CID 157076456

IUPACtert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid
SMILESC.CO.Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C.Cc1ncc(N)cc1NC(=O)OC(C)(C)C.Cc1ncc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O4.C11H15N3O4.C11H17N3O2.C8H5F3O3.CH4O.CH4/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-7-9(5-8(6-12-7)14(16)17)13-10(15)18-11(2,3)4;1-7-9(5-8(12)6-13-7)14-10(15)16-11(2,3)4;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13;1-2;/h5-8,10-11H,9H2,1-4H3,(H,25,27);5-6H,1-4H3,(H,13,15);5-6H,12H2,1-4H3,(H,14,15);1-4H,(H,12,13);2H,1H3;1H4
InChIKeyADAJJWUDKDFJFI-UHFFFAOYSA-N
MW1141.13 g/mol
LogP12.55
Rot. Bonds10

About tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid

tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid (PubChem CID 157076456) has the molecular formula C52H66F6N8O14 and a molecular weight of 1141.13 g/mol. Its IUPAC name is tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Nametert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid
PubChem CID157076456
Molecular FormulaC52H66F6N8O14
Molecular Weight1141.13 g/mol
Exact Mass1140.46
IUPAC Nametert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid
SMILESC.CO.Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C.Cc1ncc(N)cc1NC(=O)OC(C)(C)C.Cc1ncc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O4.C11H15N3O4.C11H17N3O2.C8H5F3O3.CH4O.CH4/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-7-9(5-8(6-12-7)14(16)17)13-10(15)18-11(2,3)4;1-7-9(5-8(12)6-13-7)14-10(15)16-11(2,3)4;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13;1-2;/h5-8,10-11H,9H2,1-4H3,(H,25,27);5-6H,1-4H3,(H,13,15);5-6H,12H2,1-4H3,(H,14,15);1-4H,(H,12,13);2H,1H3;1H4
InChIKeyADAJJWUDKDFJFI-UHFFFAOYSA-N
XLogP12.55
TPSA315.88 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.13
LogP ≤ 512.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid with MolForge

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Related Compounds

2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate
CID 158095530
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
CID 158453885
2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium
CID 160974164
5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
CID 161228808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid?
The IUPAC name of tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid (CID 157076456) is tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid is C.CO.Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C.Cc1ncc(N)cc1NC(=O)OC(C)(C)C.Cc1ncc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid?
The InChIKey is ADAJJWUDKDFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4.C11H15N3O4.C11H17N3O2.C8H5F3O3.CH4O.CH4/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-7-9(5-8(6-12-7)14(16)17)13-10(15)18-11(2,3)4;1-7-9(5-8(12)6-13-7)14-10(15)16-11(2,3)4;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13;1-2;/h5-8,10-11H,9H2,1-4H3,(H,25,27);5-6H,1-4H3,(H,13,15);5-6H,12H2,1-4H3,(H,14,15);1-4H,(H,12,13);2H,1H3;1H4.
What are the key properties of tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid?
tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid has a molecular weight of 1141.13 g/mol, XLogP of 12.55, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-amino-2-methyl-3-pyridinyl)carbamate;tert-butyl N-(2-methyl-5-nitro-3-pyridinyl)carbamate;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate;methane;methanol;3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 157076456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).