3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H33F4N5O3 — CID 178148294

IUPAC3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]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)(CO)C\C1=N/c1cccc(F)c1C
InChIInChI=1S/C28H33F4N5O3/c1-17-21(29)4-3-5-23(17)36-24-14-27(2,16-38)11-10-20(24)22(33)15-35-26(40)37(13-12-28(30,31)32)25(34)18-6-8-19(39)9-7-18/h3-9,34,38-39H,10-16,33H2,1-2H3,(H,35,40)/b22-20-,34-25+,36-24+
InChIKeyKXYGMMDQXHLHRM-WXQZNUSLSA-N
MW563.60 g/mol
LogP5.30
Rot. Bonds7

About 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148294) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148294
Molecular FormulaC28H33F4N5O3
Molecular Weight563.60 g/mol
Exact Mass563.25
IUPAC Name3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]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)(CO)C\C1=N/c1cccc(F)c1C
InChIInChI=1S/C28H33F4N5O3/c1-17-21(29)4-3-5-23(17)36-24-14-27(2,16-38)11-10-20(24)22(33)15-35-26(40)37(13-12-28(30,31)32)25(34)18-6-8-19(39)9-7-18/h3-9,34,38-39H,10-16,33H2,1-2H3,(H,35,40)/b22-20-,34-25+,36-24+
InChIKeyKXYGMMDQXHLHRM-WXQZNUSLSA-N
XLogP5.30
TPSA135.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.30
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-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148294) is 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]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)(CO)C\C1=N/c1cccc(F)c1C.
What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is KXYGMMDQXHLHRM-WXQZNUSLSA-N. The full InChI is InChI=1S/C28H33F4N5O3/c1-17-21(29)4-3-5-23(17)36-24-14-27(2,16-38)11-10-20(24)22(33)15-35-26(40)37(13-12-28(30,31)32)25(34)18-6-8-19(39)9-7-18/h3-9,34,38-39H,10-16,33H2,1-2H3,(H,35,40)/b22-20-,34-25+,36-24+.
What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 563.60 g/mol, XLogP of 5.30, 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-[2-(3-fluoro-2-methylphenyl)imino-4-(hydroxymethyl)-4-methylcyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).