2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C27H30Cl2F4N6O2 — CID 88539246

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(N4CCC(F)CC4)c(C(=O)NCC(F)(F)F)cc3[nH]2)c1Cl
InChIInChI=1S/C27H30Cl2F4N6O2/c1-26(2,3)24(41)34-12-14-4-5-17(28)22(21(14)29)38-25-36-18-10-16(23(40)35-13-27(31,32)33)20(11-19(18)37-25)39-8-6-15(30)7-9-39/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,34,41)(H,35,40)(H2,36,37,38)
InChIKeyZHPHADOBEQQPMO-UHFFFAOYSA-N
MW617.48 g/mol
LogP6.51
Rot. Bonds7

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 88539246) has the molecular formula C27H30Cl2F4N6O2 and a molecular weight of 617.48 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
PubChem CID88539246
Molecular FormulaC27H30Cl2F4N6O2
Molecular Weight617.48 g/mol
Exact Mass616.17
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(N4CCC(F)CC4)c(C(=O)NCC(F)(F)F)cc3[nH]2)c1Cl
InChIInChI=1S/C27H30Cl2F4N6O2/c1-26(2,3)24(41)34-12-14-4-5-17(28)22(21(14)29)38-25-36-18-10-16(23(40)35-13-27(31,32)33)20(11-19(18)37-25)39-8-6-15(30)7-9-39/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,34,41)(H,35,40)(H2,36,37,38)
InChIKeyZHPHADOBEQQPMO-UHFFFAOYSA-N
XLogP6.51
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.48
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 88539246) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(N4CCC(F)CC4)c(C(=O)NCC(F)(F)F)cc3[nH]2)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is ZHPHADOBEQQPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F4N6O2/c1-26(2,3)24(41)34-12-14-4-5-17(28)22(21(14)29)38-25-36-18-10-16(23(40)35-13-27(31,32)33)20(11-19(18)37-25)39-8-6-15(30)7-9-39/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,34,41)(H,35,40)(H2,36,37,38).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 617.48 g/mol, XLogP of 6.51, 7 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-(4-fluoropiperidin-1-yl)-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 88539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).