3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H30F6N6O2 — CID 178148566

IUPAC3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C(=C)N)C\C1=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H30F6N6O2/c1-16(35)18-7-10-22(24(13-18)39-20-4-2-3-19(14-20)28(32,33)34)23(36)15-38-26(42)40(12-11-27(29,30)31)25(37)17-5-8-21(41)9-6-17/h2-6,8-9,14,18,37,41H,1,7,10-13,15,35-36H2,(H,38,42)/b23-22-,37-25+,39-24+
InChIKeyIETYENJOBGNRNE-VRPARBCMSA-N
MW596.58 g/mol
LogP5.96
Rot. Bonds7

About 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148566) has the molecular formula C28H30F6N6O2 and a molecular weight of 596.58 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148566
Molecular FormulaC28H30F6N6O2
Molecular Weight596.58 g/mol
Exact Mass596.23
IUPAC Name3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C(=C)N)C\C1=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H30F6N6O2/c1-16(35)18-7-10-22(24(13-18)39-20-4-2-3-19(14-20)28(32,33)34)23(36)15-38-26(42)40(12-11-27(29,30)31)25(37)17-5-8-21(41)9-6-17/h2-6,8-9,14,18,37,41H,1,7,10-13,15,35-36H2,(H,38,42)/b23-22-,37-25+,39-24+
InChIKeyIETYENJOBGNRNE-VRPARBCMSA-N
XLogP5.96
TPSA140.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148566) is 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C(=C)N)C\C1=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is IETYENJOBGNRNE-VRPARBCMSA-N. The full InChI is InChI=1S/C28H30F6N6O2/c1-16(35)18-7-10-22(24(13-18)39-20-4-2-3-19(14-20)28(32,33)34)23(36)15-38-26(42)40(12-11-27(29,30)31)25(37)17-5-8-21(41)9-6-17/h2-6,8-9,14,18,37,41H,1,7,10-13,15,35-36H2,(H,38,42)/b23-22-,37-25+,39-24+.
What are the key properties of 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 596.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[4-(1-aminoethenyl)-2-[3-(trifluoromethyl)phenyl]iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).