(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide

C20H23F3N4O — CID 137176759

IUPAC(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
SMILESCC(c1ccc(/N=C(N)/C(C=O)=C\NC2CCCCC2C#N)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-13(20(21,22)23)14-6-8-17(9-7-14)27-19(25)16(12-28)11-26-18-5-3-2-4-15(18)10-24/h6-9,11-13,15,18,26H,2-5H2,1H3,(H2,25,27)/b16-11-
InChIKeyJVAAWVSOMAEADB-WJDWOHSUSA-N
MW392.43 g/mol
LogP4.10
Rot. Bonds6

About (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide

(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide (PubChem CID 137176759) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
PubChem CID137176759
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
SMILESCC(c1ccc(/N=C(N)/C(C=O)=C\NC2CCCCC2C#N)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-13(20(21,22)23)14-6-8-17(9-7-14)27-19(25)16(12-28)11-26-18-5-3-2-4-15(18)10-24/h6-9,11-13,15,18,26H,2-5H2,1H3,(H2,25,27)/b16-11-
InChIKeyJVAAWVSOMAEADB-WJDWOHSUSA-N
XLogP4.10
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720
(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176741
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide?
The IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide (CID 137176759) is (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide is CC(c1ccc(/N=C(N)/C(C=O)=C\NC2CCCCC2C#N)cc1)C(F)(F)F.
What is the InChIKey of (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide?
The InChIKey is JVAAWVSOMAEADB-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-13(20(21,22)23)14-6-8-17(9-7-14)27-19(25)16(12-28)11-26-18-5-3-2-4-15(18)10-24/h6-9,11-13,15,18,26H,2-5H2,1H3,(H2,25,27)/b16-11-.
What are the key properties of (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide?
(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide has a molecular weight of 392.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 137176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).