(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one

C28H32Cl4N4O4 — CID 167681771

About (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one

(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one (PubChem CID 167681771) has the molecular formula C28H32Cl4N4O4 and a molecular weight of 630.40 g/mol. Its IUPAC name is (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one
• PubChem CID: 167681771
• Molecular Formula: C28H32Cl4N4O4
• Molecular Weight: 630.40 g/mol
• Exact Mass: 628.12
• IUPAC Name: (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one
• SMILES: C[C@@](O)(C(=O)N1CCC(N2CC(Nc3cc(Cl)c(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C28H32Cl4N4O4/c1-28(39,21-12-17(29)2-3-22(21)30)27(38)35-6-4-20(5-7-35)36-15-19(16-36)33-18-13-23(31)25(24(32)14-18)26(37)34-8-10-40-11-9-34/h2-3,12-14,19-20,33,39H,4-11,15-16H2,1H3/t28-/m0/s1
• InChIKey: BAMIIVWVJGQWSB-NDEPHWFRSA-N
• XLogP: 4.77
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.40
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one (CID 167681771) is (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one is C[C@@](O)(C(=O)N1CCC(N2CC(Nc3cc(Cl)c(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cc(Cl)ccc1Cl.

What is the InChIKey of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one?

The InChIKey is BAMIIVWVJGQWSB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32Cl4N4O4/c1-28(39,21-12-17(29)2-3-22(21)30)27(38)35-6-4-20(5-7-35)36-15-19(16-36)33-18-13-23(31)25(24(32)14-18)26(37)34-8-10-40-11-9-34/h2-3,12-14,19-20,33,39H,4-11,15-16H2,1H3/t28-/m0/s1.

What are the key properties of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one?

(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one has a molecular weight of 630.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 167681771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).