2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane

C45H35Cl6F6N5O5 — CID 158579636

IUPAC2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane
SMILESC.C.CNC(=O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl.O=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C22H15Cl3F3N3O2.C21H12Cl3F3N2O3.2CH4/c1-29-21(33)14-4-2-3-13(18(14)25)20(32)19-17(8-12(23)10-31-19)30-9-11-5-6-16(24)15(7-11)22(26,27)28;22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32;;/h2-8,10,30H,9H2,1H3,(H,29,33);1-7,9,28H,8H2,(H,31,32);2*1H4
InChIKeyHTCAIVZOWCJRDG-UHFFFAOYSA-N
MW1052.51 g/mol
LogP14.14
Rot. Bonds12

About 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane

2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane (PubChem CID 158579636) has the molecular formula C45H35Cl6F6N5O5 and a molecular weight of 1052.51 g/mol. Its IUPAC name is 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane.

Molecular Properties

Compound Name2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane
PubChem CID158579636
Molecular FormulaC45H35Cl6F6N5O5
Molecular Weight1052.51 g/mol
Exact Mass1049.07
IUPAC Name2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane
SMILESC.C.CNC(=O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl.O=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C22H15Cl3F3N3O2.C21H12Cl3F3N2O3.2CH4/c1-29-21(33)14-4-2-3-13(18(14)25)20(32)19-17(8-12(23)10-31-19)30-9-11-5-6-16(24)15(7-11)22(26,27)28;22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32;;/h2-8,10,30H,9H2,1H3,(H,29,33);1-7,9,28H,8H2,(H,31,32);2*1H4
InChIKeyHTCAIVZOWCJRDG-UHFFFAOYSA-N
XLogP14.14
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.51
LogP ≤ 514.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane?
The IUPAC name of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane (CID 158579636) is 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane.
What is the SMILES notation for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane?
The canonical SMILES for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane is C.C.CNC(=O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl.O=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane?
The InChIKey is HTCAIVZOWCJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F3N3O2.C21H12Cl3F3N2O3.2CH4/c1-29-21(33)14-4-2-3-13(18(14)25)20(32)19-17(8-12(23)10-31-19)30-9-11-5-6-16(24)15(7-11)22(26,27)28;22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32;;/h2-8,10,30H,9H2,1H3,(H,29,33);1-7,9,28H,8H2,(H,31,32);2*1H4.
What are the key properties of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane?
2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane has a molecular weight of 1052.51 g/mol, XLogP of 14.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane is sourced from PubChem (CID 158579636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).