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

C25H23ClF3N5O2 — CID 46053555

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

1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46053555) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 46053555
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)nc1
• InChI: InChI=1S/C25H23ClF3N5O2/c26-19-4-1-3-17(15-19)23(35)34-12-2-11-33(13-14-34)22-10-9-21(16-30-22)32-24(36)31-20-7-5-18(6-8-20)25(27,28)29/h1,3-10,15-16H,2,11-14H2,(H2,31,32,36)
• InChIKey: WSVVWLRNULFGPJ-UHFFFAOYSA-N
• XLogP: 5.75
• 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	517.94
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46053555) is 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)nc1.

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

The InChIKey is WSVVWLRNULFGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c26-19-4-1-3-17(15-19)23(35)34-12-2-11-33(13-14-34)22-10-9-21(16-30-22)32-24(36)31-20-7-5-18(6-8-20)25(27,28)29/h1,3-10,15-16H,2,11-14H2,(H2,31,32,36).

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

1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 517.94 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46053555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).