2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C33H40F6N6O2 — CID 88539208

IUPAC2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(F)CC3)cc21
InChIInChI=1S/C33H40F6N6O2/c1-32(2,3)30(47)40-17-18-5-10-23(35)28(27(18)36)43-31-42-24-15-22(29(46)41-21-8-6-19(7-9-21)33(37,38)39)25(16-26(24)44(31)4)45-13-11-20(34)12-14-45/h5,10,15-16,19-21H,6-9,11-14,17H2,1-4H3,(H,40,47)(H,41,46)(H,42,43)
InChIKeyMFOIBCQJZMSECH-UHFFFAOYSA-N
MW666.71 g/mol
LogP7.05
Rot. Bonds7

About 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 88539208) has the molecular formula C33H40F6N6O2 and a molecular weight of 666.71 g/mol. Its IUPAC name is 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID88539208
Molecular FormulaC33H40F6N6O2
Molecular Weight666.71 g/mol
Exact Mass666.31
IUPAC Name2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(F)CC3)cc21
InChIInChI=1S/C33H40F6N6O2/c1-32(2,3)30(47)40-17-18-5-10-23(35)28(27(18)36)43-31-42-24-15-22(29(46)41-21-8-6-19(7-9-21)33(37,38)39)25(16-26(24)44(31)4)45-13-11-20(34)12-14-45/h5,10,15-16,19-21H,6-9,11-14,17H2,1-4H3,(H,40,47)(H,41,46)(H,42,43)
InChIKeyMFOIBCQJZMSECH-UHFFFAOYSA-N
XLogP7.05
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 88539208) is 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(F)CC3)cc21.
What is the InChIKey of 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is MFOIBCQJZMSECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N6O2/c1-32(2,3)30(47)40-17-18-5-10-23(35)28(27(18)36)43-31-42-24-15-22(29(46)41-21-8-6-19(7-9-21)33(37,38)39)25(16-26(24)44(31)4)45-13-11-20(34)12-14-45/h5,10,15-16,19-21H,6-9,11-14,17H2,1-4H3,(H,40,47)(H,41,46)(H,42,43).
What are the key properties of 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 666.71 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-(4-fluoropiperidin-1-yl)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).