5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C31H36F2N4O4 — CID 138676117

About 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 138676117) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 138676117
• Molecular Formula: C31H36F2N4O4
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.27
• IUPAC Name: 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
• SMILES: CN(CCc1ccccc1)C(=O)[C@@H]1CN([C@@H]2CCCC[C@H]2O)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C31H36F2N4O4/c1-36(15-13-20-7-3-2-4-8-20)31(40)23-19-37(27-9-5-6-10-28(27)38)16-14-25(23)34-30(39)26-18-29(41-35-26)22-12-11-21(32)17-24(22)33/h2-4,7-8,11-12,17-18,23,25,27-28,38H,5-6,9-10,13-16,19H2,1H3,(H,34,39)/t23-,25-,27-,28-/m1/s1
• InChIKey: DESVANVMNZGRCK-PDYROLRZSA-N
• XLogP: 4.04
• TPSA: 98.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 138676117) is 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is CN(CCc1ccccc1)C(=O)[C@@H]1CN([C@@H]2CCCC[C@H]2O)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.

What is the InChIKey of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is DESVANVMNZGRCK-PDYROLRZSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-36(15-13-20-7-3-2-4-8-20)31(40)23-19-37(27-9-5-6-10-28(27)38)16-14-25(23)34-30(39)26-18-29(41-35-26)22-12-11-21(32)17-24(22)33/h2-4,7-8,11-12,17-18,23,25,27-28,38H,5-6,9-10,13-16,19H2,1H3,(H,34,39)/t23-,25-,27-,28-/m1/s1.

What are the key properties of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?

5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138676117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).