1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea

C28H22Cl2FN5O3 — CID 54723828

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea

1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea (PubChem CID 54723828) has the molecular formula C28H22Cl2FN5O3 and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
• PubChem CID: 54723828
• Molecular Formula: C28H22Cl2FN5O3
• Molecular Weight: 566.42 g/mol
• Exact Mass: 565.11
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
• SMILES: O=C(NCc1cccc(Cl)c1F)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1
• InChI: InChI=1S/C28H22Cl2FN5O3/c29-19-8-4-7-17(24(19)31)14-32-28(39)34-21(11-15-5-2-1-3-6-15)27-35-25(26(30)36-27)16-9-10-20-18(12-16)22(37)13-23(38)33-20/h1-10,12-13,21H,11,14H2,(H,35,36)(H2,32,34,39)(H2,33,37,38)/t21-/m0/s1
• InChIKey: OIVMQOOHPDYYKB-NRFANRHFSA-N
• XLogP: 5.85
• TPSA: 122.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?

The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea (CID 54723828) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea.

What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea is O=C(NCc1cccc(Cl)c1F)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1.

What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?

The InChIKey is OIVMQOOHPDYYKB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22Cl2FN5O3/c29-19-8-4-7-17(24(19)31)14-32-28(39)34-21(11-15-5-2-1-3-6-15)27-35-25(26(30)36-27)16-9-10-20-18(12-16)22(37)13-23(38)33-20/h1-10,12-13,21H,11,14H2,(H,35,36)(H2,32,34,39)(H2,33,37,38)/t21-/m0/s1.

What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?

1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea has a molecular weight of 566.42 g/mol, XLogP of 5.85, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea is sourced from PubChem (CID 54723828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).