tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate

C32H41F3N6O4 — CID 118401993

About tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118401993) has the molecular formula C32H41F3N6O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate
• PubChem CID: 118401993
• Molecular Formula: C32H41F3N6O4
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.31
• IUPAC Name: tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate
• SMILES: Cc1cc(C(=O)Nc2nc3cccc(OC4CCN(CC(F)(F)F)CC4)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
• InChI: InChI=1S/C32H41F3N6O4/c1-21-18-22(11-14-36-21)28(42)38-29-37-25-9-7-10-26(44-24-12-16-39(17-13-24)20-32(33,34)35)27(25)41(29)23-8-5-6-15-40(19-23)30(43)45-31(2,3)4/h7,9-11,14,18,23-24H,5-6,8,12-13,15-17,19-20H2,1-4H3,(H,37,38,42)/t23-/m1/s1
• InChIKey: LXSFIMWXODXVOY-HSZRJFAPSA-N
• XLogP: 6.36
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate (CID 118401993) is tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3cccc(OC4CCN(CC(F)(F)F)CC4)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.

What is the InChIKey of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate?

The InChIKey is LXSFIMWXODXVOY-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H41F3N6O4/c1-21-18-22(11-14-36-21)28(42)38-29-37-25-9-7-10-26(44-24-12-16-39(17-13-24)20-32(33,34)35)27(25)41(29)23-8-5-6-15-40(19-23)30(43)45-31(2,3)4/h7,9-11,14,18,23-24H,5-6,8,12-13,15-17,19-20H2,1-4H3,(H,37,38,42)/t23-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate?

tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 630.71 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118401993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).