N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide

C27H36F3N5O3 — CID 88890277

IUPACN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O3/c1-17(18(2)35-13-19-4-5-21(27(28,29)30)12-20(19)14-35)25(32-16-31)26(36)34-9-6-22(7-10-34)33-23-8-11-38-15-24(23)37-3/h4-5,12,16,22-24,33H,2,6-11,13-15H2,1,3H3,(H2,31,32)/b25-17-
InChIKeyWOFQAHZCOPSBSB-UQQQWYQISA-N
MW535.61 g/mol
LogP3.18
Rot. Bonds7

About N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890277) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890277
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O3/c1-17(18(2)35-13-19-4-5-21(27(28,29)30)12-20(19)14-35)25(32-16-31)26(36)34-9-6-22(7-10-34)33-23-8-11-38-15-24(23)37-3/h4-5,12,16,22-24,33H,2,6-11,13-15H2,1,3H3,(H2,31,32)/b25-17-
InChIKeyWOFQAHZCOPSBSB-UQQQWYQISA-N
XLogP3.18
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.18
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890277) is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is WOFQAHZCOPSBSB-UQQQWYQISA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-17(18(2)35-13-19-4-5-21(27(28,29)30)12-20(19)14-35)25(32-16-31)26(36)34-9-6-22(7-10-34)33-23-8-11-38-15-24(23)37-3/h4-5,12,16,22-24,33H,2,6-11,13-15H2,1,3H3,(H2,31,32)/b25-17-.
What are the key properties of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 535.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).