N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide

C83H89F3N12O4 — CID 158451283

About N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide

N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 158451283) has the molecular formula C83H89F3N12O4 and a molecular weight of 1375.70 g/mol. Its IUPAC name is N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide
• PubChem CID: 158451283
• Molecular Formula: C83H89F3N12O4
• Molecular Weight: 1375.70 g/mol
• Exact Mass: 1374.71
• IUPAC Name: N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide
• SMILES: CON(C)C(=O)c1ccc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.C[C@@H](c1nc2ccc(C(=O)NC(C)(C)C)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C3=NCCO3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C29H33FN4O.C27H29FN4O2.C27H27FN4O/c1-17(27-32-25-11-9-20(15-26(25)33-27)28(35)34-29(2,3)4)18-5-7-19(8-6-18)22-13-14-31-24-12-10-21(30)16-23(22)24;1-16(26-30-24-10-8-19(14-25(24)31-26)27(33)32(2)34-3)17-4-6-18(7-5-17)21-12-13-29-23-11-9-20(28)15-22(21)23;1-16(26-31-24-8-6-19(14-25(24)32-26)27-30-12-13-33-27)17-2-4-18(5-3-17)21-10-11-29-23-9-7-20(28)15-22(21)23/h9-19H,5-8H2,1-4H3,(H,32,33)(H,34,35);8-18H,4-7H2,1-3H3,(H,30,31);6-11,14-18H,2-5,12-13H2,1H3,(H,31,32)/t17-,18?,19?;2*16-,17?,18?/m111/s1
• InChIKey: HEABACWKQSADLF-WMGZTXPISA-N
• XLogP: 18.92
• TPSA: 204.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.70
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide (CID 158451283) is N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide is CON(C)C(=O)c1ccc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.C[C@@H](c1nc2ccc(C(=O)NC(C)(C)C)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C3=NCCO3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide?

The InChIKey is HEABACWKQSADLF-WMGZTXPISA-N. The full InChI is InChI=1S/C29H33FN4O.C27H29FN4O2.C27H27FN4O/c1-17(27-32-25-11-9-20(15-26(25)33-27)28(35)34-29(2,3)4)18-5-7-19(8-6-18)22-13-14-31-24-12-10-21(30)16-23(22)24;1-16(26-30-24-10-8-19(14-25(24)31-26)27(33)32(2)34-3)17-4-6-18(7-5-17)21-12-13-29-23-11-9-20(28)15-22(21)23;1-16(26-31-24-8-6-19(14-25(24)32-26)27-30-12-13-33-27)17-2-4-18(5-3-17)21-10-11-29-23-9-7-20(28)15-22(21)23/h9-19H,5-8H2,1-4H3,(H,32,33)(H,34,35);8-18H,4-7H2,1-3H3,(H,30,31);6-11,14-18H,2-5,12-13H2,1H3,(H,31,32)/t17-,18?,19?;2*16-,17?,18?/m111/s1.

What are the key properties of N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide?

N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 1375.70 g/mol, XLogP of 18.92, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-N-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158451283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).