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

C17H20F4N4O2 — CID 137176872

IUPAC(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H20F4N4O2/c18-14-7-10(3-6-13(14)17(19,20)21)25-15(22)12(16(23)27)8-24-9-1-4-11(26)5-2-9/h3,6-9,11,24,26H,1-2,4-5H2,(H2,22,25)(H2,23,27)/b12-8+
InChIKeyMSRUKVFWBXEEPU-XYOKQWHBSA-N
MW388.37 g/mol
LogP2.10
Rot. Bonds5

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

(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide (PubChem CID 137176872) has the molecular formula C17H20F4N4O2 and a molecular weight of 388.37 g/mol. Its IUPAC name is (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
PubChem CID137176872
Molecular FormulaC17H20F4N4O2
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Name(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H20F4N4O2/c18-14-7-10(3-6-13(14)17(19,20)21)25-15(22)12(16(23)27)8-24-9-1-4-11(26)5-2-9/h3,6-9,11,24,26H,1-2,4-5H2,(H2,22,25)(H2,23,27)/b12-8+
InChIKeyMSRUKVFWBXEEPU-XYOKQWHBSA-N
XLogP2.10
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.10
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'}

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Related Compounds

(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176655
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(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-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176779
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(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
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide (CID 137176872) is (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide is NC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The InChIKey is MSRUKVFWBXEEPU-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20F4N4O2/c18-14-7-10(3-6-13(14)17(19,20)21)25-15(22)12(16(23)27)8-24-9-1-4-11(26)5-2-9/h3,6-9,11,24,26H,1-2,4-5H2,(H2,22,25)(H2,23,27)/b12-8+.
What are the key properties of (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide has a molecular weight of 388.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide is sourced from PubChem (CID 137176872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).