5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

C27H35F4N7O — CID 130255743

About 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 130255743) has the molecular formula C27H35F4N7O and a molecular weight of 549.62 g/mol. Its IUPAC name is 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• PubChem CID: 130255743
• Molecular Formula: C27H35F4N7O
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.28
• IUPAC Name: 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• SMILES: CCOc1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNC(C)C)CC1
• InChI: InChI=1S/C27H35F4N7O/c1-5-39-23-24(32-4)34-16-35-26(23)37-11-8-18(9-12-37)25-36-22(15-38(25)13-10-33-17(2)3)19-6-7-21(28)20(14-19)27(29,30)31/h6-7,14-18,33H,5,8-13H2,1-4H3,(H,32,34,35)
• InChIKey: AHWKCWZLMCVAKS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The IUPAC name of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (CID 130255743) is 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

What is the SMILES notation for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The canonical SMILES for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is CCOc1c(NC)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNC(C)C)CC1.

What is the InChIKey of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The InChIKey is AHWKCWZLMCVAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4N7O/c1-5-39-23-24(32-4)34-16-35-26(23)37-11-8-18(9-12-37)25-36-22(15-38(25)13-10-33-17(2)3)19-6-7-21(28)20(14-19)27(29,30)31/h6-7,14-18,33H,5,8-13H2,1-4H3,(H,32,34,35).

What are the key properties of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 549.62 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130255743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).