1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one

C33H42ClN5O4 — CID 167623814

About 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one

1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one (PubChem CID 167623814) has the molecular formula C33H42ClN5O4 and a molecular weight of 608.18 g/mol. Its IUPAC name is 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 167623814
• Molecular Formula: C33H42ClN5O4
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
• SMILES: CC(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCN(C(=O)C5CCC5)CC4)c(Cl)c3)C2)CC1)c1ccccc1
• InChI: InChI=1S/C33H42ClN5O4/c1-33(43,24-8-3-2-4-9-24)32(42)38-14-12-27(13-15-38)39-21-26(22-39)35-25-10-11-28(29(34)20-25)31(41)37-18-16-36(17-19-37)30(40)23-6-5-7-23/h2-4,8-11,20,23,26-27,35,43H,5-7,12-19,21-22H2,1H3
• InChIKey: MUPCTCDGYKVTSB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one (CID 167623814) is 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one is CC(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCN(C(=O)C5CCC5)CC4)c(Cl)c3)C2)CC1)c1ccccc1.

What is the InChIKey of 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is MUPCTCDGYKVTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O4/c1-33(43,24-8-3-2-4-9-24)32(42)38-14-12-27(13-15-38)39-21-26(22-39)35-25-10-11-28(29(34)20-25)31(41)37-18-16-36(17-19-37)30(40)23-6-5-7-23/h2-4,8-11,20,23,26-27,35,43H,5-7,12-19,21-22H2,1H3.

What are the key properties of 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one?

1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 608.18 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 167623814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).