5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C29H31F9N4O3 — CID 123261791

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123261791) has the molecular formula C29H31F9N4O3 and a molecular weight of 654.57 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 123261791
• Molecular Formula: C29H31F9N4O3
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.23
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCC(=O)N1CCC(N(CC)c2ncc(C(F)(F)F)cc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)CC1
• InChI: InChI=1S/C29H31F9N4O3/c1-4-23(43)40-8-6-22(7-9-40)41(5-2)25-18(12-21(14-39-25)29(36,37)38)15-42-16(3)24(45-26(42)44)17-10-19(27(30,31)32)13-20(11-17)28(33,34)35/h10-14,16,22,24H,4-9,15H2,1-3H3
• InChIKey: IABVQCPYQWRUTH-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123261791) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCC(=O)N1CCC(N(CC)c2ncc(C(F)(F)F)cc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)CC1.

What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is IABVQCPYQWRUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N4O3/c1-4-23(43)40-8-6-22(7-9-40)41(5-2)25-18(12-21(14-39-25)29(36,37)38)15-42-16(3)24(45-26(42)44)17-10-19(27(30,31)32)13-20(11-17)28(33,34)35/h10-14,16,22,24H,4-9,15H2,1-3H3.

What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 654.57 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123261791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).