N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide

C20H25F3N4O — CID 163921196

IUPACN-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide
SMILES[H]/N=C(\C(O)C1CC1)N(/C=C(\C)c1cnc(N)c(C(F)(F)F)c1)C12CCC(C1)C2
InChIInChI=1S/C20H25F3N4O/c1-11(14-6-15(20(21,22)23)17(24)26-9-14)10-27(18(25)16(28)13-2-3-13)19-5-4-12(7-19)8-19/h6,9-10,12-13,16,25,28H,2-5,7-8H2,1H3,(H2,24,26)/b11-10+,25-18+
InChIKeyRAOFKAPELCMDOM-ADTGEPROSA-N
MW394.44 g/mol
LogP4.04
Rot. Bonds5

About N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide

N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide (PubChem CID 163921196) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide.

Molecular Properties

Compound NameN-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide
PubChem CID163921196
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC NameN-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide
SMILES[H]/N=C(\C(O)C1CC1)N(/C=C(\C)c1cnc(N)c(C(F)(F)F)c1)C12CCC(C1)C2
InChIInChI=1S/C20H25F3N4O/c1-11(14-6-15(20(21,22)23)17(24)26-9-14)10-27(18(25)16(28)13-2-3-13)19-5-4-12(7-19)8-19/h6,9-10,12-13,16,25,28H,2-5,7-8H2,1H3,(H2,24,26)/b11-10+,25-18+
InChIKeyRAOFKAPELCMDOM-ADTGEPROSA-N
XLogP4.04
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide?
The IUPAC name of N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide (CID 163921196) is N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide.
What is the SMILES notation for N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide?
The canonical SMILES for N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide is [H]/N=C(\C(O)C1CC1)N(/C=C(\C)c1cnc(N)c(C(F)(F)F)c1)C12CCC(C1)C2.
What is the InChIKey of N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide?
The InChIKey is RAOFKAPELCMDOM-ADTGEPROSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-11(14-6-15(20(21,22)23)17(24)26-9-14)10-27(18(25)16(28)13-2-3-13)19-5-4-12(7-19)8-19/h6,9-10,12-13,16,25,28H,2-5,7-8H2,1H3,(H2,24,26)/b11-10+,25-18+.
What are the key properties of N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide?
N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide has a molecular weight of 394.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-N-(1-bicyclo[2.1.1]hexanyl)-2-cyclopropyl-2-hydroxyethanimidamide is sourced from PubChem (CID 163921196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).