[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C27H29F3N4O2 — CID 58886440

About [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 58886440) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
• PubChem CID: 58886440
• Molecular Formula: C27H29F3N4O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.22
• IUPAC Name: [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H29F3N4O2/c1-16-14-34(15-17(2)33-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)32-13-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30/h4-13,16-18,33H,14-15H2,1-3H3,(H2,31,32)/t16-,17+,18?
• InChIKey: NLSGGEDXODSKPV-JWTNVVGKSA-N
• XLogP: 5.31
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 58886440) is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

What is the SMILES notation for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?

The canonical SMILES for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1ccccc1C(F)(F)F.

What is the InChIKey of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?

The InChIKey is NLSGGEDXODSKPV-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-16-14-34(15-17(2)33-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)32-13-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30/h4-13,16-18,33H,14-15H2,1-3H3,(H2,31,32)/t16-,17+,18?.

What are the key properties of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?

[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 498.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 58886440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).