1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

C26H27ClFN5O4 — CID 58678174

About 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 58678174) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
• PubChem CID: 58678174
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
• SMILES: O=C(NCCc1cnc[nH]1)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H27ClFN5O4/c27-19-3-6-23(22(13-19)32-26(36)30-10-7-21-14-29-16-31-21)37-15-24(34)33-11-8-18(9-12-33)25(35)17-1-4-20(28)5-2-17/h1-6,13-14,16,18H,7-12,15H2,(H,29,31)(H2,30,32,36)
• InChIKey: OSCVPSPLHYBNPB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?

The IUPAC name of 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 58678174) is 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

What is the SMILES notation for 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?

The canonical SMILES for 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is O=C(NCCc1cnc[nH]1)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?

The InChIKey is OSCVPSPLHYBNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c27-19-3-6-23(22(13-19)32-26(36)30-10-7-21-14-29-16-31-21)37-15-24(34)33-11-8-18(9-12-33)25(35)17-1-4-20(28)5-2-17/h1-6,13-14,16,18H,7-12,15H2,(H,29,31)(H2,30,32,36).

What are the key properties of 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?

1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 527.98 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 58678174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).