methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate

C28H33F3N4O4 — CID 146198678

IUPACmethyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCc1ccc(C(F)(F)F)cc1)n2CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33F3N4O4/c1-27(2,3)39-26(37)34-13-5-6-19(16-34)17-35-23-12-9-20(24(36)38-4)14-22(23)33-25(35)32-15-18-7-10-21(11-8-18)28(29,30)31/h7-12,14,19H,5-6,13,15-17H2,1-4H3,(H,32,33)
InChIKeyQFMZRIBICLXXLK-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.10
Rot. Bonds6

About methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate

methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate (PubChem CID 146198678) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate
PubChem CID146198678
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Namemethyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NCc1ccc(C(F)(F)F)cc1)n2CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33F3N4O4/c1-27(2,3)39-26(37)34-13-5-6-19(16-34)17-35-23-12-9-20(24(36)38-4)14-22(23)33-25(35)32-15-18-7-10-21(11-8-18)28(29,30)31/h7-12,14,19H,5-6,13,15-17H2,1-4H3,(H,32,33)
InChIKeyQFMZRIBICLXXLK-UHFFFAOYSA-N
XLogP6.10
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate (CID 146198678) is methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(NCc1ccc(C(F)(F)F)cc1)n2CC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate?
The InChIKey is QFMZRIBICLXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-27(2,3)39-26(37)34-13-5-6-19(16-34)17-35-23-12-9-20(24(36)38-4)14-22(23)33-25(35)32-15-18-7-10-21(11-8-18)28(29,30)31/h7-12,14,19H,5-6,13,15-17H2,1-4H3,(H,32,33).
What are the key properties of methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate?
methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate has a molecular weight of 546.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazole-5-carboxylate is sourced from PubChem (CID 146198678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).