(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide

C21H24F3N5O2 — CID 137282053

IUPAC(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide
SMILESCN/C=C\C(N[C@@H]1CC[C@H](O)CC1C#N)=C(C=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N5O2/c1-27-9-8-19(29-18-7-6-16(31)10-13(18)11-25)17(12-30)20(26)28-15-4-2-14(3-5-15)21(22,23)24/h2-5,8-9,12-13,16,18,27,29,31H,6-7,10H2,1H3,(H2,26,28)/b9-8-,19-17-/t13?,16-,18+/m0/s1
InChIKeyQYHHCVBJCRAAID-GPJVUUOMSA-N
MW435.45 g/mol
LogP2.52
Rot. Bonds7

About (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide

(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide (PubChem CID 137282053) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide
PubChem CID137282053
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide
SMILESCN/C=C\C(N[C@@H]1CC[C@H](O)CC1C#N)=C(C=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N5O2/c1-27-9-8-19(29-18-7-6-16(31)10-13(18)11-25)17(12-30)20(26)28-15-4-2-14(3-5-15)21(22,23)24/h2-5,8-9,12-13,16,18,27,29,31H,6-7,10H2,1H3,(H2,26,28)/b9-8-,19-17-/t13?,16-,18+/m0/s1
InChIKeyQYHHCVBJCRAAID-GPJVUUOMSA-N
XLogP2.52
TPSA123.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide with MolForge

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Related Compounds

(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
CID 137176759
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176872
4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282141
formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine
CID 144556227
4-[[1-(cyanomethyl)-4-hydroxycyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713399

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide (CID 137282053) is (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide is CN/C=C\C(N[C@@H]1CC[C@H](O)CC1C#N)=C(C=O)\C(N)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide?
The InChIKey is QYHHCVBJCRAAID-GPJVUUOMSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-27-9-8-19(29-18-7-6-16(31)10-13(18)11-25)17(12-30)20(26)28-15-4-2-14(3-5-15)21(22,23)24/h2-5,8-9,12-13,16,18,27,29,31H,6-7,10H2,1H3,(H2,26,28)/b9-8-,19-17-/t13?,16-,18+/m0/s1.
What are the key properties of (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide?
(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide has a molecular weight of 435.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide is sourced from PubChem (CID 137282053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).