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

C24H37F3N6O2 — CID 144556379

IUPAC(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine
SMILESC#N.CC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN
InChIInChI=1S/C22H31F3N4O2.CH5N.CHN/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25;2*1-2/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28);2H2,1H3;1H/b15-12-;;
InChIKeyWDLHNNVUINPTBH-ZABRKXACSA-N
MW498.59 g/mol
LogP3.36
Rot. Bonds7

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

(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine (PubChem CID 144556379) has the molecular formula C24H37F3N6O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine.

Molecular Properties

Compound Name(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine
PubChem CID144556379
Molecular FormulaC24H37F3N6O2
Molecular Weight498.59 g/mol
Exact Mass498.29
IUPAC Name(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine
SMILESC#N.CC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN
InChIInChI=1S/C22H31F3N4O2.CH5N.CHN/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25;2*1-2/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28);2H2,1H3;1H/b15-12-;;
InChIKeyWDLHNNVUINPTBH-ZABRKXACSA-N
XLogP3.36
TPSA149.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine?
The IUPAC name of (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) is (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine.
What is the SMILES notation for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine?
The canonical SMILES for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine is C#N.CC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.CN.
What is the InChIKey of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine?
The InChIKey is WDLHNNVUINPTBH-ZABRKXACSA-N. The full InChI is InChI=1S/C22H31F3N4O2.CH5N.CHN/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25;2*1-2/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28);2H2,1H3;1H/b15-12-;;.
What are the key properties of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine?
(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine has a molecular weight of 498.59 g/mol, XLogP of 3.36, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine is sourced from PubChem (CID 144556379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).