N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

C34H52F3N7O2 — CID 177204215

IUPACN-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCC(C)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C3CCN(C)CC3)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H52F3N7O2/c1-6-28-21-30(43-16-14-42(15-17-43)29-9-12-41(5)13-10-29)7-8-32(28)40-27(4)39-23-31(34(35,36)37)26(3)38-22-25(2)24-44-18-20-46-19-11-33(44)45/h7-8,21,23,25,29,38H,3,6,9-20,22,24H2,1-2,4-5H3,(H,39,40)/b31-23+
InChIKeyZNLFETNQZOPVFD-UQRQXUALSA-N
MW647.83 g/mol
LogP4.73
Rot. Bonds11

About N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (PubChem CID 177204215) has the molecular formula C34H52F3N7O2 and a molecular weight of 647.83 g/mol. Its IUPAC name is N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
PubChem CID177204215
Molecular FormulaC34H52F3N7O2
Molecular Weight647.83 g/mol
Exact Mass647.41
IUPAC NameN-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCC(C)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C3CCN(C)CC3)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H52F3N7O2/c1-6-28-21-30(43-16-14-42(15-17-43)29-9-12-41(5)13-10-29)7-8-32(28)40-27(4)39-23-31(34(35,36)37)26(3)38-22-25(2)24-44-18-20-46-19-11-33(44)45/h7-8,21,23,25,29,38H,3,6,9-20,22,24H2,1-2,4-5H3,(H,39,40)/b31-23+
InChIKeyZNLFETNQZOPVFD-UQRQXUALSA-N
XLogP4.73
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.83
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (CID 177204215) is N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is C=C(NCC(C)CN1CCOCCC1=O)/C(=C\N=C(/C)Nc1ccc(N2CCN(C3CCN(C)CC3)CC2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is ZNLFETNQZOPVFD-UQRQXUALSA-N. The full InChI is InChI=1S/C34H52F3N7O2/c1-6-28-21-30(43-16-14-42(15-17-43)29-9-12-41(5)13-10-29)7-8-32(28)40-27(4)39-23-31(34(35,36)37)26(3)38-22-25(2)24-44-18-20-46-19-11-33(44)45/h7-8,21,23,25,29,38H,3,6,9-20,22,24H2,1-2,4-5H3,(H,39,40)/b31-23+.
What are the key properties of N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 647.83 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N'-[(1E)-3-[[2-methyl-3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).