2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide

C25H22Cl2F4N6O2S — CID 86766328

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3nc(C(F)(F)F)cs3)c(F)cc21
InChIInChI=1S/C25H22Cl2F4N6O2S/c1-24(2,3)21(39)32-9-11-5-6-13(26)19(18(11)27)35-22-33-15-7-12(14(28)8-16(15)37(22)4)20(38)36-23-34-17(10-40-23)25(29,30)31/h5-8,10H,9H2,1-4H3,(H,32,39)(H,33,35)(H,34,36,38)
InChIKeyFKEMEPAHYBXCCD-UHFFFAOYSA-N
MW617.46 g/mol
LogP7.15
Rot. Bonds6

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide (PubChem CID 86766328) has the molecular formula C25H22Cl2F4N6O2S and a molecular weight of 617.46 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide
PubChem CID86766328
Molecular FormulaC25H22Cl2F4N6O2S
Molecular Weight617.46 g/mol
Exact Mass616.08
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3nc(C(F)(F)F)cs3)c(F)cc21
InChIInChI=1S/C25H22Cl2F4N6O2S/c1-24(2,3)21(39)32-9-11-5-6-13(26)19(18(11)27)35-22-33-15-7-12(14(28)8-16(15)37(22)4)20(38)36-23-34-17(10-40-23)25(29,30)31/h5-8,10H,9H2,1-4H3,(H,32,39)(H,33,35)(H,34,36,38)
InChIKeyFKEMEPAHYBXCCD-UHFFFAOYSA-N
XLogP7.15
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide (CID 86766328) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3nc(C(F)(F)F)cs3)c(F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide?
The InChIKey is FKEMEPAHYBXCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F4N6O2S/c1-24(2,3)21(39)32-9-11-5-6-13(26)19(18(11)27)35-22-33-15-7-12(14(28)8-16(15)37(22)4)20(38)36-23-34-17(10-40-23)25(29,30)31/h5-8,10H,9H2,1-4H3,(H,32,39)(H,33,35)(H,34,36,38).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide has a molecular weight of 617.46 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 86766328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).