1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol

C27H33Cl3N4O2 — CID 172596984

About 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol

1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol (PubChem CID 172596984) has the molecular formula C27H33Cl3N4O2 and a molecular weight of 551.95 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol
• PubChem CID: 172596984
• Molecular Formula: C27H33Cl3N4O2
• Molecular Weight: 551.95 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol
• SMILES: C[C@@H](Nc1c(Cl)ccc2nc(N3CC([C@H]4CCCN(CC(C)(C)O)C4)C3)oc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H33Cl3N4O2/c1-16(20-7-6-19(28)11-22(20)30)31-24-21(29)8-9-23-25(24)36-26(32-23)34-13-18(14-34)17-5-4-10-33(12-17)15-27(2,3)35/h6-9,11,16-18,31,35H,4-5,10,12-15H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YHXXKHUYKGKNTC-SJORKVTESA-N
• XLogP: 6.88
• TPSA: 64.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol (CID 172596984) is 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol is C[C@@H](Nc1c(Cl)ccc2nc(N3CC([C@H]4CCCN(CC(C)(C)O)C4)C3)oc12)c1ccc(Cl)cc1Cl.

What is the InChIKey of 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol?

The InChIKey is YHXXKHUYKGKNTC-SJORKVTESA-N. The full InChI is InChI=1S/C27H33Cl3N4O2/c1-16(20-7-6-19(28)11-22(20)30)31-24-21(29)8-9-23-25(24)36-26(32-23)34-13-18(14-34)17-5-4-10-33(12-17)15-27(2,3)35/h6-9,11,16-18,31,35H,4-5,10,12-15H2,1-3H3/t16-,17+/m1/s1.

What are the key properties of 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol?

1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 551.95 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 172596984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).