5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one

C29H30F3N3O4 — CID 156876711

About 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one

5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one (PubChem CID 156876711) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one
• PubChem CID: 156876711
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2-c2o[nH]c(=O)c2C(F)(F)F)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
• InChI: InChI=1S/C29H30F3N3O4/c1-16-13-19(25-20(14-16)22(36)15-23(38-25)35-11-9-28(3,4)10-12-35)17(2)33-21-8-6-5-7-18(21)26-24(29(30,31)32)27(37)34-39-26/h5-8,13-15,17,33H,9-12H2,1-4H3,(H,34,37)/t17-/m1/s1
• InChIKey: NRUDZMWGDYJIAP-QGZVFWFLSA-N
• XLogP: 6.87
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one?

The IUPAC name of 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one (CID 156876711) is 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one.

What is the SMILES notation for 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one?

The canonical SMILES for 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one is Cc1cc([C@@H](C)Nc2ccccc2-c2o[nH]c(=O)c2C(F)(F)F)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.

What is the InChIKey of 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one?

The InChIKey is NRUDZMWGDYJIAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-16-13-19(25-20(14-16)22(36)15-23(38-25)35-11-9-28(3,4)10-12-35)17(2)33-21-8-6-5-7-18(21)26-24(29(30,31)32)27(37)34-39-26/h5-8,13-15,17,33H,9-12H2,1-4H3,(H,34,37)/t17-/m1/s1.

What are the key properties of 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one?

5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one has a molecular weight of 541.57 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one is sourced from PubChem (CID 156876711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).