1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea

C27H34Cl2F2N4O — CID 23567276

About 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea

1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea (PubChem CID 23567276) has the molecular formula C27H34Cl2F2N4O and a molecular weight of 539.50 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
• PubChem CID: 23567276
• Molecular Formula: C27H34Cl2F2N4O
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
• SMILES: O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C27H34Cl2F2N4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-25(30)26(31)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
• InChIKey: HWPHQPMZIHYQFM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea?

The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea (CID 23567276) is 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea.

What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea?

The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea is O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1.

What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea?

The InChIKey is HWPHQPMZIHYQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2F2N4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-25(30)26(31)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36).

What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea?

1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 539.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 23567276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).