N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide

C27H35F4N5O2 — CID 88890245

IUPACN'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H35F4N5O2/c1-17(18(2)36-9-5-19-3-4-21(27(29,30)31)13-20(19)14-36)25(33-16-32)26(37)35-10-6-22(7-11-35)34-24-8-12-38-15-23(24)28/h3-4,13,16,22-24,34H,2,5-12,14-15H2,1H3,(H2,32,33)/b25-17-
InChIKeyZYVGSTCNFXNEBC-UQQQWYQISA-N
MW537.60 g/mol
LogP3.55
Rot. Bonds6

About N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890245) has the molecular formula C27H35F4N5O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890245
Molecular FormulaC27H35F4N5O2
Molecular Weight537.60 g/mol
Exact Mass537.27
IUPAC NameN'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H35F4N5O2/c1-17(18(2)36-9-5-19-3-4-21(27(29,30)31)13-20(19)14-36)25(33-16-32)26(37)35-10-6-22(7-11-35)34-24-8-12-38-15-23(24)28/h3-4,13,16,22-24,34H,2,5-12,14-15H2,1H3,(H2,32,33)/b25-17-
InChIKeyZYVGSTCNFXNEBC-UQQQWYQISA-N
XLogP3.55
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890245) is N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is ZYVGSTCNFXNEBC-UQQQWYQISA-N. The full InChI is InChI=1S/C27H35F4N5O2/c1-17(18(2)36-9-5-19-3-4-21(27(29,30)31)13-20(19)14-36)25(33-16-32)26(37)35-10-6-22(7-11-35)34-24-8-12-38-15-23(24)28/h3-4,13,16,22-24,34H,2,5-12,14-15H2,1H3,(H2,32,33)/b25-17-.
What are the key properties of N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 537.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).