3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C27H21ClF4N4O3 — CID 123433153

About 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 123433153) has the molecular formula C27H21ClF4N4O3 and a molecular weight of 560.94 g/mol. Its IUPAC name is 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 123433153
• Molecular Formula: C27H21ClF4N4O3
• Molecular Weight: 560.94 g/mol
• Exact Mass: 560.12
• IUPAC Name: 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: CC1NC(=O)C(c2ccc(F)cc2)=CC(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)C1C
• InChI: InChI=1S/C27H21ClF4N4O3/c1-14-15(2)35-25(37)22(17-3-5-20(29)6-4-17)9-18(14)12-36-13-34-24(27(30,31)32)23(26(36)38)39-21-8-16(11-33)7-19(28)10-21/h3-10,13-15,18H,12H2,1-2H3,(H,35,37)
• InChIKey: SWUZZDYOQAXXMC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 123433153) is 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is CC1NC(=O)C(c2ccc(F)cc2)=CC(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)C1C.

What is the InChIKey of 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is SWUZZDYOQAXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF4N4O3/c1-14-15(2)35-25(37)22(17-3-5-20(29)6-4-17)9-18(14)12-36-13-34-24(27(30,31)32)23(26(36)38)39-21-8-16(11-33)7-19(28)10-21/h3-10,13-15,18H,12H2,1-2H3,(H,35,37).

What are the key properties of 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 560.94 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 123433153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).