N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide

C28H33F3N4O4 — CID 90013081

About N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide

N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide (PubChem CID 90013081) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide
• PubChem CID: 90013081
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide
• SMILES: O=C(CC1CCOCC1)N1CCC(Oc2ccc(N(C(=O)C3CNC3)c3cccnc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H33F3N4O4/c29-28(30,31)26-24(2-1-11-33-26)35(27(37)20-17-32-18-20)21-3-5-22(6-4-21)39-23-7-12-34(13-8-23)25(36)16-19-9-14-38-15-10-19/h1-6,11,19-20,23,32H,7-10,12-18H2
• InChIKey: PVPJGKTWMGMURL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide?

The IUPAC name of N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide (CID 90013081) is N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide is O=C(CC1CCOCC1)N1CCC(Oc2ccc(N(C(=O)C3CNC3)c3cccnc3C(F)(F)F)cc2)CC1.

What is the InChIKey of N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide?

The InChIKey is PVPJGKTWMGMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c29-28(30,31)26-24(2-1-11-33-26)35(27(37)20-17-32-18-20)21-3-5-22(6-4-21)39-23-7-12-34(13-8-23)25(36)16-19-9-14-38-15-10-19/h1-6,11,19-20,23,32H,7-10,12-18H2.

What are the key properties of N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide?

N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-(oxan-4-yl)acetyl]piperidin-4-yl]oxyphenyl]-N-[2-(trifluoromethyl)-3-pyridinyl]azetidine-3-carboxamide is sourced from PubChem (CID 90013081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).