N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

C31H39F6N5O3 — CID 88890327

IUPACN'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CC2CC2(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H39F6N5O3/c1-18(27(39-17-38)28(43)41-7-4-24(5-8-41)40-25-6-9-45-15-26(25)44-3)19(2)42-14-23-13-29(23,16-42)20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h10-12,17,23-26,40H,2,4-9,13-16H2,1,3H3,(H2,38,39)/b27-18-
InChIKeyJDZOCAYIUFCCNR-IMRQLAEWSA-N
MW643.67 g/mol
LogP4.46
Rot. Bonds8

About N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890327) has the molecular formula C31H39F6N5O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID88890327
Molecular FormulaC31H39F6N5O3
Molecular Weight643.67 g/mol
Exact Mass643.30
IUPAC NameN'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CC2CC2(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H39F6N5O3/c1-18(27(39-17-38)28(43)41-7-4-24(5-8-41)40-25-6-9-45-15-26(25)44-3)19(2)42-14-23-13-29(23,16-42)20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h10-12,17,23-26,40H,2,4-9,13-16H2,1,3H3,(H2,38,39)/b27-18-
InChIKeyJDZOCAYIUFCCNR-IMRQLAEWSA-N
XLogP4.46
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 88890327) is N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CC2CC2(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is JDZOCAYIUFCCNR-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H39F6N5O3/c1-18(27(39-17-38)28(43)41-7-4-24(5-8-41)40-25-6-9-45-15-26(25)44-3)19(2)42-14-23-13-29(23,16-42)20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h10-12,17,23-26,40H,2,4-9,13-16H2,1,3H3,(H2,38,39)/b27-18-.
What are the key properties of N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 643.67 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).