N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide

C26H34F3N5O3 — CID 89304795

IUPACN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C26H34F3N5O3/c1-17(18(2)32-20-5-3-4-19(14-20)26(27,28)29)24(31-16-30)25(35)33-9-6-21(7-10-33)34-11-13-37-23-15-36-12-8-22(23)34/h3-5,14,16,21-23,32H,2,6-13,15H2,1H3,(H2,30,31)/b24-17-/t22-,23+/m1/s1
InChIKeyKPDATUOWNQTFRB-OYJRBVCMSA-N
MW521.58 g/mol
LogP3.37
Rot. Bonds6

About N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 89304795) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
PubChem CID89304795
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC NameN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C26H34F3N5O3/c1-17(18(2)32-20-5-3-4-19(14-20)26(27,28)29)24(31-16-30)25(35)33-9-6-21(7-10-33)34-11-13-37-23-15-36-12-8-22(23)34/h3-5,14,16,21-23,32H,2,6-13,15H2,1H3,(H2,30,31)/b24-17-/t22-,23+/m1/s1
InChIKeyKPDATUOWNQTFRB-OYJRBVCMSA-N
XLogP3.37
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.37
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)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide with MolForge

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Related Compounds

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[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
CID 78089227
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
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(Z)-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
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N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
CID 89394902
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CID 2955032
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide
CID 88890435
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide (CID 89304795) is N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide is C=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is KPDATUOWNQTFRB-OYJRBVCMSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-17(18(2)32-20-5-3-4-19(14-20)26(27,28)29)24(31-16-30)25(35)33-9-6-21(7-10-33)34-11-13-37-23-15-36-12-8-22(23)34/h3-5,14,16,21-23,32H,2,6-13,15H2,1H3,(H2,30,31)/b24-17-/t22-,23+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 521.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 89304795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).