2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide

C28H30Cl2F5N5O3 — CID 56839529

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(OC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl
InChIInChI=1S/C28H30Cl2F5N5O3/c1-27(2,3)24(42)36-12-13-4-9-17(29)22(21(13)30)40-26-38-18-10-16(20(43-25(31)32)11-19(18)39-26)23(41)37-15-7-5-14(6-8-15)28(33,34)35/h4,9-11,14-15,25H,5-8,12H2,1-3H3,(H,36,42)(H,37,41)(H2,38,39,40)
InChIKeyGJDRNBPJSWLVFZ-UHFFFAOYSA-N
MW650.48 g/mol
LogP7.73
Rot. Bonds8

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide (PubChem CID 56839529) has the molecular formula C28H30Cl2F5N5O3 and a molecular weight of 650.48 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
PubChem CID56839529
Molecular FormulaC28H30Cl2F5N5O3
Molecular Weight650.48 g/mol
Exact Mass649.16
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(OC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl
InChIInChI=1S/C28H30Cl2F5N5O3/c1-27(2,3)24(42)36-12-13-4-9-17(29)22(21(13)30)40-26-38-18-10-16(20(43-25(31)32)11-19(18)39-26)23(41)37-15-7-5-14(6-8-15)28(33,34)35/h4,9-11,14-15,25H,5-8,12H2,1-3H3,(H,36,42)(H,37,41)(H2,38,39,40)
InChIKeyGJDRNBPJSWLVFZ-UHFFFAOYSA-N
XLogP7.73
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.48
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide (CID 56839529) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(OC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GJDRNBPJSWLVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F5N5O3/c1-27(2,3)24(42)36-12-13-4-9-17(29)22(21(13)30)40-26-38-18-10-16(20(43-25(31)32)11-19(18)39-26)23(41)37-15-7-5-14(6-8-15)28(33,34)35/h4,9-11,14-15,25H,5-8,12H2,1-3H3,(H,36,42)(H,37,41)(H2,38,39,40).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 650.48 g/mol, XLogP of 7.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56839529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).