N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C26H28F2N6O3 — CID 164607348

About N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 164607348) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 164607348
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• SMILES: CC(NC(=O)[C@H]1CN(C2CCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ncccn1
• InChI: InChI=1S/C26H28F2N6O3/c1-15(24-29-9-3-10-30-24)31-25(35)19-14-34(17-4-2-5-17)11-8-21(19)32-26(36)22-13-23(37-33-22)18-7-6-16(27)12-20(18)28/h3,6-7,9-10,12-13,15,17,19,21H,2,4-5,8,11,14H2,1H3,(H,31,35)(H,32,36)/t15?,19-,21-/m0/s1
• InChIKey: KPBBOGNWUYTUNO-XHRKEWCOSA-N
• XLogP: 3.26
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 164607348) is N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CC(NC(=O)[C@H]1CN(C2CCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ncccn1.

What is the InChIKey of N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

The InChIKey is KPBBOGNWUYTUNO-XHRKEWCOSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-15(24-29-9-3-10-30-24)31-25(35)19-14-34(17-4-2-5-17)11-8-21(19)32-26(36)22-13-23(37-33-22)18-7-6-16(27)12-20(18)28/h3,6-7,9-10,12-13,15,17,19,21H,2,4-5,8,11,14H2,1H3,(H,31,35)(H,32,36)/t15?,19-,21-/m0/s1.

What are the key properties of N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?

N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164607348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).