2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide

C28H35F6N5O2 — CID 89394929

IUPAC2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C(C)=C(\N=C(\N)C(F)(F)F)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H35F6N5O2/c1-17(18(2)39-10-5-19-3-4-21(27(29,30)31)15-20(19)16-39)24(37-26(35)28(32,33)34)25(40)38-11-6-22(7-12-38)36-23-8-13-41-14-9-23/h3-4,15,22-23,36H,2,5-14,16H2,1H3,(H2,35,37)/b24-17-
InChIKeyVRNXZAUPJJPJET-ULJHMMPZSA-N
MW587.61 g/mol
LogP4.53
Rot. Bonds6

About 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide

2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide (PubChem CID 89394929) has the molecular formula C28H35F6N5O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide
PubChem CID89394929
Molecular FormulaC28H35F6N5O2
Molecular Weight587.61 g/mol
Exact Mass587.27
IUPAC Name2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C(C)=C(\N=C(\N)C(F)(F)F)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H35F6N5O2/c1-17(18(2)39-10-5-19-3-4-21(27(29,30)31)15-20(19)16-39)24(37-26(35)28(32,33)34)25(40)38-11-6-22(7-12-38)36-23-8-13-41-14-9-23/h3-4,15,22-23,36H,2,5-14,16H2,1H3,(H2,35,37)/b24-17-
InChIKeyVRNXZAUPJJPJET-ULJHMMPZSA-N
XLogP4.53
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide (CID 89394929) is 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide is C=C(/C(C)=C(\N=C(\N)C(F)(F)F)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is VRNXZAUPJJPJET-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H35F6N5O2/c1-17(18(2)39-10-5-19-3-4-21(27(29,30)31)15-20(19)16-39)24(37-26(35)28(32,33)34)25(40)38-11-6-22(7-12-38)36-23-8-13-41-14-9-23/h3-4,15,22-23,36H,2,5-14,16H2,1H3,(H2,35,37)/b24-17-.
What are the key properties of 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide?
2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 587.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 89394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).