(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

C19H22F3N5O2 — CID 137176738

IUPAC(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16(28)11-5-7-13(8-6-11)27-17(24)14(18(25)29)10-26-15-4-2-1-3-12(15)9-23/h5-8,10,12,15-16,26,28H,1-4H2,(H2,24,27)(H2,25,29)/b14-10+
InChIKeyFKZOUNABMSVLNE-GXDHUFHOSA-N
MW409.41 g/mol
LogP2.31
Rot. Bonds6

About (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176738) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176738
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16(28)11-5-7-13(8-6-11)27-17(24)14(18(25)29)10-26-15-4-2-1-3-12(15)9-23/h5-8,10,12,15-16,26,28H,1-4H2,(H2,24,27)(H2,25,29)/b14-10+
InChIKeyFKZOUNABMSVLNE-GXDHUFHOSA-N
XLogP2.31
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.31
H-Bond Donors ≤ 54
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'}

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Related Compounds

(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879
(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556333
(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556433
(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
CID 144556315
formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide
CID 144556605
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556160
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine
CID 144556292
(E)-2-carbamimidoyl-3-[[(4S)-4-cyanooxan-3-yl]amino]prop-2-enamide
CID 164542830

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176738) is (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is FKZOUNABMSVLNE-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-19(21,22)16(28)11-5-7-13(8-6-11)27-17(24)14(18(25)29)10-26-15-4-2-1-3-12(15)9-23/h5-8,10,12,15-16,26,28H,1-4H2,(H2,24,27)(H2,25,29)/b14-10+.
What are the key properties of (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 409.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).