2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C24H28F6N6O4 — CID 46207540

About 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207540) has the molecular formula C24H28F6N6O4 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46207540
• Molecular Formula: C24H28F6N6O4
• Molecular Weight: 578.51 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCCN(C(=O)C(O)C(F)(F)F)CC4)nc3)o2)C1
• InChI: InChI=1S/C24H28F6N6O4/c1-14-4-2-7-36(13-14)22-33-18(23(25,26)27)17(40-22)20(38)32-15-5-6-16(31-12-15)34-8-3-9-35(11-10-34)21(39)19(37)24(28,29)30/h5-6,12,14,19,37H,2-4,7-11,13H2,1H3,(H,32,38)
• InChIKey: CEAZXOPDYJSASR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207540) is 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCCN(C(=O)C(O)C(F)(F)F)CC4)nc3)o2)C1.

What is the InChIKey of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is CEAZXOPDYJSASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N6O4/c1-14-4-2-7-36(13-14)22-33-18(23(25,26)27)17(40-22)20(38)32-15-5-6-16(31-12-15)34-8-3-9-35(11-10-34)21(39)19(37)24(28,29)30/h5-6,12,14,19,37H,2-4,7-11,13H2,1H3,(H,32,38).

What are the key properties of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 578.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).