tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane

C40H65Cl3F7N7O4 — CID 158459975

IUPACtert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(C(C)C)C(C)C.FC(F)(F)c1ccc(Cl)nc1Cl.[2H]CF
InChIInChI=1S/C15H19ClF3N3O2.C9H18N2O2.C8H19N.C6H2Cl2F3N.CH3F.CH4/c1-14(2,3)24-13(23)22-8-6-21(7-9-22)11-5-4-10(12(16)20-11)15(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-9(7(2)3)8(4)5;7-4-2-1-3(5(8)12-4)6(9,10)11;1-2;/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,6H2,1-5H3;1-2H;1H3;1H4/i;;;;1D;
InChIKeyHFAXWCNQMFWFJF-YGJXFZMTSA-N
MW948.36 g/mol
LogP11.39
Rot. Bonds4

About tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane

tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane (PubChem CID 158459975) has the molecular formula C40H65Cl3F7N7O4 and a molecular weight of 948.36 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane
PubChem CID158459975
Molecular FormulaC40H65Cl3F7N7O4
Molecular Weight948.36 g/mol
Exact Mass946.41
IUPAC Nametert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(C(C)C)C(C)C.FC(F)(F)c1ccc(Cl)nc1Cl.[2H]CF
InChIInChI=1S/C15H19ClF3N3O2.C9H18N2O2.C8H19N.C6H2Cl2F3N.CH3F.CH4/c1-14(2,3)24-13(23)22-8-6-21(7-9-22)11-5-4-10(12(16)20-11)15(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-9(7(2)3)8(4)5;7-4-2-1-3(5(8)12-4)6(9,10)11;1-2;/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,6H2,1-5H3;1-2H;1H3;1H4/i;;;;1D;
InChIKeyHFAXWCNQMFWFJF-YGJXFZMTSA-N
XLogP11.39
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.36
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane?
The IUPAC name of tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane (CID 158459975) is tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane.
What is the SMILES notation for tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane?
The canonical SMILES for tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(C(C)C)C(C)C.FC(F)(F)c1ccc(Cl)nc1Cl.[2H]CF.
What is the InChIKey of tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane?
The InChIKey is HFAXWCNQMFWFJF-YGJXFZMTSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2.C9H18N2O2.C8H19N.C6H2Cl2F3N.CH3F.CH4/c1-14(2,3)24-13(23)22-8-6-21(7-9-22)11-5-4-10(12(16)20-11)15(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-9(7(2)3)8(4)5;7-4-2-1-3(5(8)12-4)6(9,10)11;1-2;/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,6H2,1-5H3;1-2H;1H3;1H4/i;;;;1D;.
What are the key properties of tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane?
tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane has a molecular weight of 948.36 g/mol, XLogP of 11.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;2,6-dichloro-3-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;methane is sourced from PubChem (CID 158459975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).