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

C31H33F5N4O4 — CID 156634006

About 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-(2,2,2-trifluoroethyl)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-trifluoroethyl)phenoxy]pyrimidin-4-one (PubChem CID 156634006) has the molecular formula C31H33F5N4O4 and a molecular weight of 620.62 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-trifluoroethyl)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-trifluoroethyl)phenoxy]pyrimidin-4-one
• PubChem CID: 156634006
• Molecular Formula: C31H33F5N4O4
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.24
• IUPAC Name: 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-(2,2,2-trifluoroethyl)phenoxy]pyrimidin-4-one
• SMILES: Nc1c(Oc2ccc(CC(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/C31H33F5N4O4/c32-30(33)11-10-23(24(17-30)21-4-2-1-3-5-21)27(41)39-14-12-29(43,13-15-39)18-40-19-38-26(25(37)28(40)42)44-22-8-6-20(7-9-22)16-31(34,35)36/h1-9,19,23-24,43H,10-18,37H2/t23-,24+/m1/s1
• InChIKey: ULHURZHEEXVISG-RPWUZVMVSA-N
• XLogP: 5.30
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-trifluoroethyl)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-trifluoroethyl)phenoxy]pyrimidin-4-one (CID 156634006) is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-(2,2,2-trifluoroethyl)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-trifluoroethyl)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-trifluoroethyl)phenoxy]pyrimidin-4-one is Nc1c(Oc2ccc(CC(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-trifluoroethyl)phenoxy]pyrimidin-4-one?

The InChIKey is ULHURZHEEXVISG-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H33F5N4O4/c32-30(33)11-10-23(24(17-30)21-4-2-1-3-5-21)27(41)39-14-12-29(43,13-15-39)18-40-19-38-26(25(37)28(40)42)44-22-8-6-20(7-9-22)16-31(34,35)36/h1-9,19,23-24,43H,10-18,37H2/t23-,24+/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-trifluoroethyl)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-trifluoroethyl)phenoxy]pyrimidin-4-one has a molecular weight of 620.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-trifluoroethyl)phenoxy]pyrimidin-4-one is sourced from PubChem (CID 156634006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).