3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C27H27F7N2O4 — CID 143245902

About 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245902) has the molecular formula C27H27F7N2O4 and a molecular weight of 576.51 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
• PubChem CID: 143245902
• Molecular Formula: C27H27F7N2O4
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.19
• IUPAC Name: 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
• SMILES: CN(CC1COCC(c2ccc(F)cc2)C1)C1=CC(=O)CC1O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H22FNO3.C9H5F6NO/c1-20(17-7-16(21)8-18(17)22)9-12-6-14(11-23-10-12)13-2-4-15(19)5-3-13;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h2-5,7,12,14,18,22H,6,8-11H2,1H3;1-3H,4H2
• InChIKey: RFQKMSNYIAZKNM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The IUPAC name of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245902) is 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

What is the SMILES notation for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The canonical SMILES for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CN(CC1COCC(c2ccc(F)cc2)C1)C1=CC(=O)CC1O.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The InChIKey is RFQKMSNYIAZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3.C9H5F6NO/c1-20(17-7-16(21)8-18(17)22)9-12-6-14(11-23-10-12)13-2-4-15(19)5-3-13;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h2-5,7,12,14,18,22H,6,8-11H2,1H3;1-3H,4H2.

What are the key properties of 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 576.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).