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,N-dimethylbenzamide

C44H29Cl6F6N5O5 — CID 159460969

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,N-dimethylbenzamide
SMILESCN(C)C(=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/C23H17Cl3F3N3O2.C21H12Cl3F3N2O3/c1-32(2)22(34)15-5-3-4-14(19(15)26)21(33)20-18(9-13(24)11-31-20)30-10-12-6-7-17(25)16(8-12)23(27,28)29;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/h3-9,11,30H,10H2,1-2H3;1-7,9,28H,8H2,(H,31,32)
InChIKeyLUOXWGUBCKWDCN-UHFFFAOYSA-N
MW1034.45 g/mol
LogP13.21
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,N-dimethylbenzamide

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,N-dimethylbenzamide (PubChem CID 159460969) has the molecular formula C44H29Cl6F6N5O5 and a molecular weight of 1034.45 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,N-dimethylbenzamide.

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,N-dimethylbenzamide
PubChem CID159460969
Molecular FormulaC44H29Cl6F6N5O5
Molecular Weight1034.45 g/mol
Exact Mass1031.02
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,N-dimethylbenzamide
SMILESCN(C)C(=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/C23H17Cl3F3N3O2.C21H12Cl3F3N2O3/c1-32(2)22(34)15-5-3-4-14(19(15)26)21(33)20-18(9-13(24)11-31-20)30-10-12-6-7-17(25)16(8-12)23(27,28)29;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/h3-9,11,30H,10H2,1-2H3;1-7,9,28H,8H2,(H,31,32)
InChIKeyLUOXWGUBCKWDCN-UHFFFAOYSA-N
XLogP13.21
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.45
LogP ≤ 513.21
H-Bond Donors ≤ 53
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,N-dimethylbenzamide 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,N-dimethylbenzamide?
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,N-dimethylbenzamide (CID 159460969) 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,N-dimethylbenzamide.
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,N-dimethylbenzamide?
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,N-dimethylbenzamide is CN(C)C(=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,N-dimethylbenzamide?
The InChIKey is LUOXWGUBCKWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F3N3O2.C21H12Cl3F3N2O3/c1-32(2)22(34)15-5-3-4-14(19(15)26)21(33)20-18(9-13(24)11-31-20)30-10-12-6-7-17(25)16(8-12)23(27,28)29;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/h3-9,11,30H,10H2,1-2H3;1-7,9,28H,8H2,(H,31,32).
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,N-dimethylbenzamide?
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,N-dimethylbenzamide has a molecular weight of 1034.45 g/mol, XLogP of 13.21, 12 rotatable bonds, 3 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,N-dimethylbenzamide is sourced from PubChem (CID 159460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).