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

C18H23F3N4O2 — CID 137176729

IUPAC(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)9-11-1-3-13(4-2-11)25-16(22)15(17(23)27)10-24-12-5-7-14(26)8-6-12/h1-4,10,12,14,24,26H,5-9H2,(H2,22,25)(H2,23,27)/b15-10+
InChIKeyHIYGQWCVQNTUBA-XNTDXEJSSA-N
MW384.40 g/mol
LogP2.04
Rot. Bonds6

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

(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176729) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176729
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)9-11-1-3-13(4-2-11)25-16(22)15(17(23)27)10-24-12-5-7-14(26)8-6-12/h1-4,10,12,14,24,26H,5-9H2,(H2,22,25)(H2,23,27)/b15-10+
InChIKeyHIYGQWCVQNTUBA-XNTDXEJSSA-N
XLogP2.04
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.04
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

4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(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-[(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-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide
CID 137176820
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176729) is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is HIYGQWCVQNTUBA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)9-11-1-3-13(4-2-11)25-16(22)15(17(23)27)10-24-12-5-7-14(26)8-6-12/h1-4,10,12,14,24,26H,5-9H2,(H2,22,25)(H2,23,27)/b15-10+.
What are the key properties of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 384.40 g/mol, XLogP of 2.04, 6 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-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).