N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide

C31H46F3N5O5 — CID 88939287

IUPACN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(OC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C31H46F3N5O5/c1-20(21(2)36-17-25-5-4-6-27(43-25)22-7-9-24(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-23,25-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,25-,26-,27+,28+/m1/s1
InChIKeyBWWJFGPELDOLPJ-SEWVYKBLSA-N
MW625.73 g/mol
LogP3.67
Rot. Bonds11

About N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88939287) has the molecular formula C31H46F3N5O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88939287
Molecular FormulaC31H46F3N5O5
Molecular Weight625.73 g/mol
Exact Mass625.35
IUPAC NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(OC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C31H46F3N5O5/c1-20(21(2)36-17-25-5-4-6-27(43-25)22-7-9-24(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-23,25-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,25-,26-,27+,28+/m1/s1
InChIKeyBWWJFGPELDOLPJ-SEWVYKBLSA-N
XLogP3.67
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide 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'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide (CID 88939287) is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide is C=C(NC[C@H]1CCC[C@@H](C2C=CC(OC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is BWWJFGPELDOLPJ-SEWVYKBLSA-N. The full InChI is InChI=1S/C31H46F3N5O5/c1-20(21(2)36-17-25-5-4-6-27(43-25)22-7-9-24(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-23,25-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,25-,26-,27+,28+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 625.73 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88939287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).