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

C31H36F2N4O3 — CID 138676097

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

N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 138676097) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 138676097
• Molecular Formula: C31H36F2N4O3
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• SMILES: CN(CCc1ccccc1)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C31H36F2N4O3/c1-36(16-14-21-8-4-2-5-9-21)31(39)25-20-37(23-10-6-3-7-11-23)17-15-27(25)34-30(38)28-19-29(40-35-28)24-13-12-22(32)18-26(24)33/h2,4-5,8-9,12-13,18-19,23,25,27H,3,6-7,10-11,14-17,20H2,1H3,(H,34,38)/t25-,27-/m1/s1
• InChIKey: GAPCYMWRWDTGOA-XNMGPUDCSA-N
• XLogP: 5.07
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 138676097) is N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CN(CCc1ccccc1)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.

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

The InChIKey is GAPCYMWRWDTGOA-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-36(16-14-21-8-4-2-5-9-21)31(39)25-20-37(23-10-6-3-7-11-23)17-15-27(25)34-30(38)28-19-29(40-35-28)24-13-12-22(32)18-26(24)33/h2,4-5,8-9,12-13,18-19,23,25,27H,3,6-7,10-11,14-17,20H2,1H3,(H,34,38)/t25-,27-/m1/s1.

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

N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138676097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).