1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

C32H36ClFN4O3 — CID 54104945

About 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea (PubChem CID 54104945) has the molecular formula C32H36ClFN4O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• PubChem CID: 54104945
• Molecular Formula: C32H36ClFN4O3
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.25
• IUPAC Name: 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)N[C@@H]2C[C@H]2c2ccccc2)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C32H36ClFN4O3/c1-21-18-38(22(2)17-37(21)19-23-8-11-27(34)12-9-23)31(39)20-41-30-13-10-26(33)14-25(30)16-35-32(40)36-29-15-28(29)24-6-4-3-5-7-24/h3-14,21-22,28-29H,15-20H2,1-2H3,(H2,35,36,40)/t21?,22?,28-,29+/m0/s1
• InChIKey: NDBVRFAONQBHGM-ISGXWMPLSA-N
• XLogP: 5.33
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The IUPAC name of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea (CID 54104945) is 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea.

What is the SMILES notation for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The canonical SMILES for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea is CC1CN(C(=O)COc2ccc(Cl)cc2CNC(=O)N[C@@H]2C[C@H]2c2ccccc2)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

The InChIKey is NDBVRFAONQBHGM-ISGXWMPLSA-N. The full InChI is InChI=1S/C32H36ClFN4O3/c1-21-18-38(22(2)17-37(21)19-23-8-11-27(34)12-9-23)31(39)20-41-30-13-10-26(33)14-25(30)16-35-32(40)36-29-15-28(29)24-6-4-3-5-7-24/h3-14,21-22,28-29H,15-20H2,1-2H3,(H2,35,36,40)/t21?,22?,28-,29+/m0/s1.

What are the key properties of 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea?

1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea has a molecular weight of 579.12 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea is sourced from PubChem (CID 54104945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).