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

C17H19F3N4O2 — CID 137176648

IUPAC(E)-3-[(4-oxocyclohexyl)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/C17H19F3N4O2/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/h1-4,9,11,23H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+
InChIKeyBQNISSDZUPMRFM-NTEUORMPSA-N
MW368.36 g/mol
LogP2.16
Rot. Bonds5

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

(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176648) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176648
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name(E)-3-[(4-oxocyclohexyl)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/C17H19F3N4O2/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/h1-4,9,11,23H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+
InChIKeyBQNISSDZUPMRFM-NTEUORMPSA-N
XLogP2.16
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 15435311
2-[5-Amino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 19787880
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
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-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176680
(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-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176648) is (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-oxocyclohexyl)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-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is BQNISSDZUPMRFM-NTEUORMPSA-N. The full InChI is InChI=1S/C17H19F3N4O2/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/h1-4,9,11,23H,5-8H2,(H2,21,24)(H2,22,26)/b14-9+.
What are the key properties of (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 368.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).