N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

C35H52F3N7O2 — CID 177204095

IUPACN-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCC1(CN2CCOCCC2=O)CC1)/C(=C\N=C(\C)Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C35H52F3N7O2/c1-5-28-22-30(43-13-8-29(9-14-43)44-17-15-42(4)16-18-44)6-7-32(28)41-27(3)39-23-31(35(36,37)38)26(2)40-24-34(11-12-34)25-45-19-21-47-20-10-33(45)46/h6-7,22-23,29,40H,2,5,8-21,24-25H2,1,3-4H3,(H,39,41)/b31-23+
InChIKeySTUFUQBFSLDQQM-UQRQXUALSA-N
MW659.84 g/mol
LogP4.87
Rot. Bonds11

About N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (PubChem CID 177204095) has the molecular formula C35H52F3N7O2 and a molecular weight of 659.84 g/mol. Its IUPAC name is N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
PubChem CID177204095
Molecular FormulaC35H52F3N7O2
Molecular Weight659.84 g/mol
Exact Mass659.41
IUPAC NameN-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCC1(CN2CCOCCC2=O)CC1)/C(=C\N=C(\C)Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1CC)C(F)(F)F
InChIInChI=1S/C35H52F3N7O2/c1-5-28-22-30(43-13-8-29(9-14-43)44-17-15-42(4)16-18-44)6-7-32(28)41-27(3)39-23-31(35(36,37)38)26(2)40-24-34(11-12-34)25-45-19-21-47-20-10-33(45)46/h6-7,22-23,29,40H,2,5,8-21,24-25H2,1,3-4H3,(H,39,41)/b31-23+
InChIKeySTUFUQBFSLDQQM-UQRQXUALSA-N
XLogP4.87
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.84
LogP ≤ 54.87
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'}

Analyze N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (CID 177204095) is N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is C=C(NCC1(CN2CCOCCC2=O)CC1)/C(=C\N=C(\C)Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is STUFUQBFSLDQQM-UQRQXUALSA-N. The full InChI is InChI=1S/C35H52F3N7O2/c1-5-28-22-30(43-13-8-29(9-14-43)44-17-15-42(4)16-18-44)6-7-32(28)41-27(3)39-23-31(35(36,37)38)26(2)40-24-34(11-12-34)25-45-19-21-47-20-10-33(45)46/h6-7,22-23,29,40H,2,5,8-21,24-25H2,1,3-4H3,(H,39,41)/b31-23+.
What are the key properties of N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 659.84 g/mol, XLogP of 4.87, 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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-[(1E)-3-[[1-[(5-oxo-1,4-oxazepan-4-yl)methyl]cyclopropyl]methylamino]-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).