acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

C26H27ClF7N3O3 — CID 160877988

About acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 160877988) has the molecular formula C26H27ClF7N3O3 and a molecular weight of 597.96 g/mol. Its IUPAC name is acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• PubChem CID: 160877988
• Molecular Formula: C26H27ClF7N3O3
• Molecular Weight: 597.96 g/mol
• Exact Mass: 597.16
• IUPAC Name: acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• SMILES: CC(=O)Cl.CC(=O)N1CC[C@@H](N(C)C(=O)N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H24F7N3O2.C2H3ClO/c1-14(35)34-9-8-21(20(13-34)15-4-6-18(25)7-5-15)33(3)22(36)32(2)19-11-16(23(26,27)28)10-17(12-19)24(29,30)31;1-2(3)4/h4-7,10-12,20-21H,8-9,13H2,1-3H3;1H3/t20-,21+;/m0./s1
• InChIKey: SMQPXBFCEYZGQV-JUDYQFGCSA-N
• XLogP: 6.53
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.96
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The IUPAC name of acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (CID 160877988) is acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

What is the SMILES notation for acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The canonical SMILES for acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is CC(=O)Cl.CC(=O)N1CC[C@@H](N(C)C(=O)N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The InChIKey is SMQPXBFCEYZGQV-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H24F7N3O2.C2H3ClO/c1-14(35)34-9-8-21(20(13-34)15-4-6-18(25)7-5-15)33(3)22(36)32(2)19-11-16(23(26,27)28)10-17(12-19)24(29,30)31;1-2(3)4/h4-7,10-12,20-21H,8-9,13H2,1-3H3;1H3/t20-,21+;/m0./s1.

What are the key properties of acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 597.96 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 160877988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).