(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C30H35ClF3N5O4 — CID 166030921

About (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 166030921) has the molecular formula C30H35ClF3N5O4 and a molecular weight of 622.09 g/mol. Its IUPAC name is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 166030921
• Molecular Formula: C30H35ClF3N5O4
• Molecular Weight: 622.09 g/mol
• Exact Mass: 621.23
• IUPAC Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](O)(c5ccccc5)C(F)(F)F)CC4)C3)cc2Cl)CC1
• InChI: InChI=1S/C30H35ClF3N5O4/c1-20(40)36-13-15-37(16-14-36)27(41)25-8-7-22(17-26(25)31)35-23-18-39(19-23)24-9-11-38(12-10-24)28(42)29(43,30(32,33)34)21-5-3-2-4-6-21/h2-8,17,23-24,35,43H,9-16,18-19H2,1H3/t29-/m0/s1
• InChIKey: INMDWCRMTTZLJR-LJAQVGFWSA-N
• XLogP: 3.18
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.09
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 166030921) is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](O)(c5ccccc5)C(F)(F)F)CC4)C3)cc2Cl)CC1.

What is the InChIKey of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is INMDWCRMTTZLJR-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H35ClF3N5O4/c1-20(40)36-13-15-37(16-14-36)27(41)25-8-7-22(17-26(25)31)35-23-18-39(19-23)24-9-11-38(12-10-24)28(42)29(43,30(32,33)34)21-5-3-2-4-6-21/h2-8,17,23-24,35,43H,9-16,18-19H2,1H3/t29-/m0/s1.

What are the key properties of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 622.09 g/mol, XLogP of 3.18, 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-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 166030921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).