5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide

C23H24F3N5O4 — CID 91583256

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide (PubChem CID 91583256) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 91583256
• Molecular Formula: C23H24F3N5O4
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.18
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)NC3CCCCC3N=O)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C23H24F3N5O4/c1-11(27)20-19(21(32)28-14-5-3-4-6-15(14)31-33)30-22(35-20)13-7-9-16(34-2)18-12(13)8-10-17(29-18)23(24,25)26/h7-11,14-15H,3-6,27H2,1-2H3,(H,28,32)/t11-,14?,15?/m0/s1
• InChIKey: RAGVUBNSWVMITA-QGLTVNCISA-N
• XLogP: 4.74
• TPSA: 132.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide (CID 91583256) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC3CCCCC3N=O)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide?

The InChIKey is RAGVUBNSWVMITA-QGLTVNCISA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-11(27)20-19(21(32)28-14-5-3-4-6-15(14)31-33)30-22(35-20)13-7-9-16(34-2)18-12(13)8-10-17(29-18)23(24,25)26/h7-11,14-15H,3-6,27H2,1-2H3,(H,28,32)/t11-,14?,15?/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 91583256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).