N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide

C24H26Cl3F3N6O — CID 88538193

IUPACN-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1Cl
InChIInChI=1S/C24H26Cl3F3N6O/c1-31-11-20(37)32-10-13-5-6-15(25)22(21(13)27)34-23-33-17-8-16(26)18(9-19(17)35(23)2)36-7-3-4-14(12-36)24(28,29)30/h5-6,8-9,14,31H,3-4,7,10-12H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyNQKKGENVPHSSAI-UHFFFAOYSA-N
MW577.87 g/mol
LogP5.89
Rot. Bonds7

About N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide (PubChem CID 88538193) has the molecular formula C24H26Cl3F3N6O and a molecular weight of 577.87 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
PubChem CID88538193
Molecular FormulaC24H26Cl3F3N6O
Molecular Weight577.87 g/mol
Exact Mass576.12
IUPAC NameN-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1Cl
InChIInChI=1S/C24H26Cl3F3N6O/c1-31-11-20(37)32-10-13-5-6-15(25)22(21(13)27)34-23-33-17-8-16(26)18(9-19(17)35(23)2)36-7-3-4-14(12-36)24(28,29)30/h5-6,8-9,14,31H,3-4,7,10-12H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyNQKKGENVPHSSAI-UHFFFAOYSA-N
XLogP5.89
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.87
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide?
The IUPAC name of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide (CID 88538193) is N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide is CNCC(=O)NCc1ccc(Cl)c(Nc2nc3cc(Cl)c(N4CCCC(C(F)(F)F)C4)cc3n2C)c1Cl.
What is the InChIKey of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide?
The InChIKey is NQKKGENVPHSSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3F3N6O/c1-31-11-20(37)32-10-13-5-6-15(25)22(21(13)27)34-23-33-17-8-16(26)18(9-19(17)35(23)2)36-7-3-4-14(12-36)24(28,29)30/h5-6,8-9,14,31H,3-4,7,10-12H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide?
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide has a molecular weight of 577.87 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide is sourced from PubChem (CID 88538193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).