1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea

C25H23BrF3N5O2 — CID 46053501

About 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 46053501) has the molecular formula C25H23BrF3N5O2 and a molecular weight of 562.39 g/mol. Its IUPAC name is 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 46053501
• Molecular Formula: C25H23BrF3N5O2
• Molecular Weight: 562.39 g/mol
• Exact Mass: 561.10
• IUPAC Name: 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)nc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H23BrF3N5O2/c26-18-8-6-17(7-9-18)23(35)34-13-3-12-33(14-15-34)22-11-10-19(16-30-22)31-24(36)32-21-5-2-1-4-20(21)25(27,28)29/h1-2,4-11,16H,3,12-15H2,(H2,31,32,36)
• InChIKey: SCTYUBKPJJAMIR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 46053501) is 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)nc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is SCTYUBKPJJAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N5O2/c26-18-8-6-17(7-9-18)23(35)34-13-3-12-33(14-15-34)22-11-10-19(16-30-22)31-24(36)32-21-5-2-1-4-20(21)25(27,28)29/h1-2,4-11,16H,3,12-15H2,(H2,31,32,36).

What are the key properties of 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 562.39 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46053501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).