4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C21H25F3N4O4 — CID 178148571

IUPAC4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C21H25F3N4O4/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14/h2-6,25-26,29H,7-12H2,1H3,(H,27,32)(H,30,31)/b25-16+,26-17+
InChIKeyBNNSZRYCOURGSV-ZZZAPRPPSA-N
MW454.45 g/mol
LogP3.90
Rot. Bonds7

About 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 178148571) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID178148571
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C21H25F3N4O4/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14/h2-6,25-26,29H,7-12H2,1H3,(H,27,32)(H,30,31)/b25-16+,26-17+
InChIKeyBNNSZRYCOURGSV-ZZZAPRPPSA-N
XLogP3.90
TPSA137.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

Sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 178148570
3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148728
Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
2-[2-(4,4-Dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 178148789
1-(4-Hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
3-(3-Butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148886
3-[2-(4,5-Dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148995

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 178148571) is 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is [H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BNNSZRYCOURGSV-ZZZAPRPPSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14/h2-6,25-26,29H,7-12H2,1H3,(H,27,32)(H,30,31)/b25-16+,26-17+.
What are the key properties of 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178148571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).