(2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide

C25H21F6N3O4 — CID 164785903

About (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide

(2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide (PubChem CID 164785903) has the molecular formula C25H21F6N3O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide
• PubChem CID: 164785903
• Molecular Formula: C25H21F6N3O4
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.14
• IUPAC Name: (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide
• SMILES: O=C(COc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](C(=O)Nc2ccc3cc(C(F)(F)F)ccc3n2)OC1
• InChI: InChI=1S/C25H21F6N3O4/c26-24(27,28)15-2-6-18(7-3-15)37-13-22(35)32-17-5-9-20(38-12-17)23(36)34-21-10-1-14-11-16(25(29,30)31)4-8-19(14)33-21/h1-4,6-8,10-11,17,20H,5,9,12-13H2,(H,32,35)(H,33,34,36)/t17-,20+/m0/s1
• InChIKey: ALDGSDWPCPWRFT-FXAWDEMLSA-N
• XLogP: 4.95
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide?

The IUPAC name of (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide (CID 164785903) is (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide.

What is the SMILES notation for (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide?

The canonical SMILES for (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide is O=C(COc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](C(=O)Nc2ccc3cc(C(F)(F)F)ccc3n2)OC1.

What is the InChIKey of (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide?

The InChIKey is ALDGSDWPCPWRFT-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H21F6N3O4/c26-24(27,28)15-2-6-18(7-3-15)37-13-22(35)32-17-5-9-20(38-12-17)23(36)34-21-10-1-14-11-16(25(29,30)31)4-8-19(14)33-21/h1-4,6-8,10-11,17,20H,5,9,12-13H2,(H,32,35)(H,33,34,36)/t17-,20+/m0/s1.

What are the key properties of (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide?

(2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide has a molecular weight of 541.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-N-[6-(trifluoromethyl)quinolin-2-yl]oxane-2-carboxamide is sourced from PubChem (CID 164785903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).