(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

C17H21F3N4O2 — CID 137176692

IUPAC(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)10-1-3-12(4-2-10)24-15(21)14(16(22)26)9-23-11-5-7-13(25)8-6-11/h1-4,9,11,13,23,25H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+
InChIKeyQVYFCDSAJVEDNN-NTEUORMPSA-N
MW370.38 g/mol
LogP1.96
Rot. Bonds5

About (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176692) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176692
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)10-1-3-12(4-2-10)24-15(21)14(16(22)26)9-23-11-5-7-13(25)8-6-11/h1-4,9,11,13,23,25H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+
InChIKeyQVYFCDSAJVEDNN-NTEUORMPSA-N
XLogP1.96
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176692) is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QVYFCDSAJVEDNN-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)10-1-3-12(4-2-10)24-15(21)14(16(22)26)9-23-11-5-7-13(25)8-6-11/h1-4,9,11,13,23,25H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+.
What are the key properties of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 370.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).