3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide

C22H22F2N4O2 — CID 92568136

About 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide

3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 92568136) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
• PubChem CID: 92568136
• Molecular Formula: C22H22F2N4O2
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.17
• IUPAC Name: 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
• SMILES: O=C(NCc1ccncc1)c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1
• InChI: InChI=1S/C22H22F2N4O2/c23-18-4-3-16(10-19(18)24)13-28-9-1-2-17(14-28)20-11-21(30-27-20)22(29)26-12-15-5-7-25-8-6-15/h3-8,10-11,17H,1-2,9,12-14H2,(H,26,29)/t17-/m0/s1
• InChIKey: UXROIZRDSCIGAT-KRWDZBQOSA-N
• XLogP: 3.66
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide (CID 92568136) is 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide is O=C(NCc1ccncc1)c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1.

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

The InChIKey is UXROIZRDSCIGAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-18-4-3-16(10-19(18)24)13-28-9-1-2-17(14-28)20-11-21(30-27-20)22(29)26-12-15-5-7-25-8-6-15/h3-8,10-11,17H,1-2,9,12-14H2,(H,26,29)/t17-/m0/s1.

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

3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 92568136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).