5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one

C32H36F5N5O4 — CID 156633959

About 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one

5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one (PubChem CID 156633959) has the molecular formula C32H36F5N5O4 and a molecular weight of 649.66 g/mol. Its IUPAC name is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one
• PubChem CID: 156633959
• Molecular Formula: C32H36F5N5O4
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.27
• IUPAC Name: 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one
• SMILES: Nc1c(Oc2ccc(CNCC(F)(F)F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O
• InChI: InChI=1S/C32H36F5N5O4/c33-31(34)11-10-24(25(16-31)22-4-2-1-3-5-22)28(43)41-14-12-30(45,13-15-41)19-42-20-40-27(26(38)29(42)44)46-23-8-6-21(7-9-23)17-39-18-32(35,36)37/h1-9,20,24-25,39,45H,10-19,38H2/t24-,25+/m1/s1
• InChIKey: VQFUYMHVQZBATJ-RPBOFIJWSA-N
• XLogP: 4.84
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one?

The IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one (CID 156633959) is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one.

What is the SMILES notation for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one?

The canonical SMILES for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one is Nc1c(Oc2ccc(CNCC(F)(F)F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O.

What is the InChIKey of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one?

The InChIKey is VQFUYMHVQZBATJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H36F5N5O4/c33-31(34)11-10-24(25(16-31)22-4-2-1-3-5-22)28(43)41-14-12-30(45,13-15-41)19-42-20-40-27(26(38)29(42)44)46-23-8-6-21(7-9-23)17-39-18-32(35,36)37/h1-9,20,24-25,39,45H,10-19,38H2/t24-,25+/m1/s1.

What are the key properties of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one?

5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one has a molecular weight of 649.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one is sourced from PubChem (CID 156633959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).