1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

C30H30F4N4O3 — CID 177015954

About 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177015954) has the molecular formula C30H30F4N4O3 and a molecular weight of 570.59 g/mol. Its IUPAC name is 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177015954
• Molecular Formula: C30H30F4N4O3
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.23
• IUPAC Name: 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CC1(O)CN(Cc2ccc(C3(C(F)(F)F)CC3)cc2)CCC1c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C30H30F4N4O3/c1-28(41)17-37(16-18-2-4-19(5-3-18)29(10-11-29)30(32,33)34)12-8-23(28)21-6-7-24-22(26(21)31)14-20(15-35-24)38-13-9-25(39)36-27(38)40/h2-7,14-15,23,41H,8-13,16-17H2,1H3,(H,36,39,40)
• InChIKey: RQXQEZPIYUQOBK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (CID 177015954) is 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is CC1(O)CN(Cc2ccc(C3(C(F)(F)F)CC3)cc2)CCC1c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is RQXQEZPIYUQOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O3/c1-28(41)17-37(16-18-2-4-19(5-3-18)29(10-11-29)30(32,33)34)12-8-23(28)21-6-7-24-22(26(21)31)14-20(15-35-24)38-13-9-25(39)36-27(38)40/h2-7,14-15,23,41H,8-13,16-17H2,1H3,(H,36,39,40).

What are the key properties of 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?

1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 570.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177015954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).