5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol

About 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol

5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol (PubChem CID 144867179) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol.

Molecular Properties

Compound Name	5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol
PubChem CID	144867179
Molecular Formula	C28H35F3N4O5
Molecular Weight	564.61 g/mol
Exact Mass	564.26
IUPAC Name	5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol
SMILES	C/N=C(\C=N\C)c1ccc(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1.CCCO
InChI	InChI=1S/C25H27F3N4O4.C3H8O/c1-30-15-21(31-2)17-5-8-22(20(14-17)24(29)34)35-18-9-11-32(12-10-18)23(33)13-16-3-6-19(7-4-16)36-25(26,27)28;1-2-3-4/h3-8,14-15,18H,9-13H2,1-2H3,(H2,29,34);4H,2-3H2,1H3/b30-15+,31-21+;
InChIKey	ZMRVYJBPFYGZJZ-ZCRRPSEOSA-N
XLogP	3.80
TPSA	126.81 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol?

The IUPAC name of 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol (CID 144867179) is 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol.

What is the SMILES notation for 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol?

The canonical SMILES for 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol is C/N=C(\C=N\C)c1ccc(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1.CCCO.

What is the InChIKey of 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol?

The InChIKey is ZMRVYJBPFYGZJZ-ZCRRPSEOSA-N. The full InChI is InChI=1S/C25H27F3N4O4.C3H8O/c1-30-15-21(31-2)17-5-8-22(20(14-17)24(29)34)35-18-9-11-32(12-10-18)23(33)13-16-3-6-19(7-4-16)36-25(26,27)28;1-2-3-4/h3-8,14-15,18H,9-13H2,1-2H3,(H2,29,34);4H,2-3H2,1H3/b30-15+,31-21+;.

What are the key properties of 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol?

5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol has a molecular weight of 564.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol is sourced from PubChem (CID 144867179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).