methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate

C26H33F4N3O5 — CID 162720268

About methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate

methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate (PubChem CID 162720268) has the molecular formula C26H33F4N3O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate
• PubChem CID: 162720268
• Molecular Formula: C26H33F4N3O5
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.24
• IUPAC Name: methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate
• SMILES: COC(=O)C1COCC1c1ccc2[nH]c([C@@H](NC(=O)OC(C)(C)C)C3CCC(C(F)(F)F)CC3)nc2c1F
• InChI: InChI=1S/C26H33F4N3O5/c1-25(2,3)38-24(35)33-20(13-5-7-14(8-6-13)26(28,29)30)22-31-18-10-9-15(19(27)21(18)32-22)16-11-37-12-17(16)23(34)36-4/h9-10,13-14,16-17,20H,5-8,11-12H2,1-4H3,(H,31,32)(H,33,35)/t13?,14?,16?,17?,20-/m0/s1
• InChIKey: WPLJMUIZTYYVTB-JUZXONKQSA-N
• XLogP: 5.54
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate?

The IUPAC name of methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate (CID 162720268) is methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate.

What is the SMILES notation for methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate?

The canonical SMILES for methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate is COC(=O)C1COCC1c1ccc2[nH]c([C@@H](NC(=O)OC(C)(C)C)C3CCC(C(F)(F)F)CC3)nc2c1F.

What is the InChIKey of methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate?

The InChIKey is WPLJMUIZTYYVTB-JUZXONKQSA-N. The full InChI is InChI=1S/C26H33F4N3O5/c1-25(2,3)38-24(35)33-20(13-5-7-14(8-6-13)26(28,29)30)22-31-18-10-9-15(19(27)21(18)32-22)16-11-37-12-17(16)23(34)36-4/h9-10,13-14,16-17,20H,5-8,11-12H2,1-4H3,(H,31,32)(H,33,35)/t13?,14?,16?,17?,20-/m0/s1.

What are the key properties of methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate?

methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate has a molecular weight of 543.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate is sourced from PubChem (CID 162720268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).