N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C29H29F3N4O4 — CID 145450378

About N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 145450378) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 145450378
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
• SMILES: O=C(N[C@@H]1CCN(C2CCC2)C[C@H]1C(=O)NC1(c2ccc(F)cc2)COC1)c1cc(-c2ccc(F)cc2F)on1
• InChI: InChI=1S/C29H29F3N4O4/c30-18-6-4-17(5-7-18)29(15-39-16-29)34-27(37)22-14-36(20-2-1-3-20)11-10-24(22)33-28(38)25-13-26(40-35-25)21-9-8-19(31)12-23(21)32/h4-9,12-13,20,22,24H,1-3,10-11,14-16H2,(H,33,38)(H,34,37)/t22-,24-/m1/s1
• InChIKey: ZRUVZLJAHKOXIK-ISKFKSNPSA-N
• XLogP: 3.77
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 145450378) is N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CCN(C2CCC2)C[C@H]1C(=O)NC1(c2ccc(F)cc2)COC1)c1cc(-c2ccc(F)cc2F)on1.

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

The InChIKey is ZRUVZLJAHKOXIK-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c30-18-6-4-17(5-7-18)29(15-39-16-29)34-27(37)22-14-36(20-2-1-3-20)11-10-24(22)33-28(38)25-13-26(40-35-25)21-9-8-19(31)12-23(21)32/h4-9,12-13,20,22,24H,1-3,10-11,14-16H2,(H,33,38)(H,34,37)/t22-,24-/m1/s1.

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

N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-cyclobutyl-3-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145450378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).