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

C18H20F3N5O3 — CID 137208747

IUPAC(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCOCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)26-16(23)13(17(24)28)8-25-14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,25,27H,5-6,9H2,(H2,23,26)(H2,24,28)/b13-8+
InChIKeyQSAMUCVXCYEBRN-MDWZMJQESA-N
MW411.38 g/mol
LogP1.16
Rot. Bonds6

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

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137208747) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137208747
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCOCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)26-16(23)13(17(24)28)8-25-14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,25,27H,5-6,9H2,(H2,23,26)(H2,24,28)/b13-8+
InChIKeyQSAMUCVXCYEBRN-MDWZMJQESA-N
XLogP1.16
TPSA146.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.16
H-Bond Donors ≤ 54
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'}

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Related Compounds

(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176822
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288592
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
(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine
CID 144556379
acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712729
[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
CID 144713481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137208747) is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1CCOCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QSAMUCVXCYEBRN-MDWZMJQESA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)26-16(23)13(17(24)28)8-25-14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,25,27H,5-6,9H2,(H2,23,26)(H2,24,28)/b13-8+.
What are the key properties of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 411.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137208747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).