formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine

C21H30F3N5O3 — CID 144556227

IUPACformonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine
SMILESC#N.CC1(O)CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN
InChIInChI=1S/C19H24F3N3O3.CH5N.CHN/c1-18(28)8-6-14(7-9-18)24-10-13(11-26)17(23)25-15-4-2-12(3-5-15)16(27)19(20,21)22;2*1-2/h2-5,10-11,14,16,24,27-28H,6-9H2,1H3,(H2,23,25);2H2,1H3;1H/b13-10-;;
InChIKeyUODNXDVVPPYJHK-CAPVWHLOSA-N
MW457.50 g/mol
LogP2.35
Rot. Bonds6

About formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine

formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine (PubChem CID 144556227) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine.

Molecular Properties

Compound Nameformonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine
PubChem CID144556227
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Nameformonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine
SMILESC#N.CC1(O)CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN
InChIInChI=1S/C19H24F3N3O3.CH5N.CHN/c1-18(28)8-6-14(7-9-18)24-10-13(11-26)17(23)25-15-4-2-12(3-5-15)16(27)19(20,21)22;2*1-2/h2-5,10-11,14,16,24,27-28H,6-9H2,1H3,(H2,23,25);2H2,1H3;1H/b13-10-;;
InChIKeyUODNXDVVPPYJHK-CAPVWHLOSA-N
XLogP2.35
TPSA157.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine 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-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
CID 137176717
(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-[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-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
(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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
(2E,4Z)-3-[[(1R,4S)-2-cyano-4-hydroxycyclohexyl]amino]-2-formyl-5-(methylamino)-N'-[4-(trifluoromethyl)phenyl]penta-2,4-dienimidamide
CID 137282053

Frequently Asked Questions

What is the IUPAC name of formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine?
The IUPAC name of 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) is formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine.
What is the SMILES notation for formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine?
The canonical SMILES for formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine is C#N.CC1(O)CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN.
What is the InChIKey of formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine?
The InChIKey is UODNXDVVPPYJHK-CAPVWHLOSA-N. The full InChI is InChI=1S/C19H24F3N3O3.CH5N.CHN/c1-18(28)8-6-14(7-9-18)24-10-13(11-26)17(23)25-15-4-2-12(3-5-15)16(27)19(20,21)22;2*1-2/h2-5,10-11,14,16,24,27-28H,6-9H2,1H3,(H2,23,25);2H2,1H3;1H/b13-10-;;.
What are the key properties of formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine?
formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine has a molecular weight of 457.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;(E)-2-formyl-3-[(4-hydroxy-4-methylcyclohexyl)amino]-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;methanamine is sourced from PubChem (CID 144556227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).