1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione

C30H25ClF3N5O3 — CID 178142259

About 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178142259) has the molecular formula C30H25ClF3N5O3 and a molecular weight of 596.01 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178142259
• Molecular Formula: C30H25ClF3N5O3
• Molecular Weight: 596.01 g/mol
• Exact Mass: 595.16
• IUPAC Name: 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(c2cnc(-c3ccc4c(c3)CN(Cc3ccc(OCc5c(F)cccc5Cl)cc3)C4)n2C(F)F)C(=O)N1
• InChI: InChI=1S/C30H25ClF3N5O3/c31-24-2-1-3-25(32)23(24)17-42-22-8-4-18(5-9-22)14-37-15-20-7-6-19(12-21(20)16-37)28-35-13-27(39(28)29(33)34)38-11-10-26(40)36-30(38)41/h1-9,12-13,29H,10-11,14-17H2,(H,36,40,41)
• InChIKey: CQGNKXHBRZMLNW-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.01
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178142259) is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cnc(-c3ccc4c(c3)CN(Cc3ccc(OCc5c(F)cccc5Cl)cc3)C4)n2C(F)F)C(=O)N1.

What is the InChIKey of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is CQGNKXHBRZMLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O3/c31-24-2-1-3-25(32)23(24)17-42-22-8-4-18(5-9-22)14-37-15-20-7-6-19(12-21(20)16-37)28-35-13-27(39(28)29(33)34)38-11-10-26(40)36-30(38)41/h1-9,12-13,29H,10-11,14-17H2,(H,36,40,41).

What are the key properties of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 596.01 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-(difluoromethyl)imidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178142259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).