3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H27ClF3N5O3 — CID 178148473

IUPAC3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]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\CC(O)CC\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C25H27ClF3N5O3/c26-16-2-1-3-17(12-16)33-22-9-8-19(36)13-20(22)21(30)14-32-24(37)34(11-10-25(27,28)29)23(31)15-4-6-18(35)7-5-15/h1-7,12,19,31,35-36H,8-11,13-14,30H2,(H,32,37)/b21-20-,31-23+,33-22+
InChIKeyDXQPGVQXDIJRPF-VCXQIXAQSA-N
MW537.97 g/mol
LogP4.87
Rot. Bonds6

About 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148473) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148473
Molecular FormulaC25H27ClF3N5O3
Molecular Weight537.97 g/mol
Exact Mass537.18
IUPAC Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]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\CC(O)CC\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C25H27ClF3N5O3/c26-16-2-1-3-17(12-16)33-22-9-8-19(36)13-20(22)21(30)14-32-24(37)34(11-10-25(27,28)29)23(31)15-4-6-18(35)7-5-15/h1-7,12,19,31,35-36H,8-11,13-14,30H2,(H,32,37)/b21-20-,31-23+,33-22+
InChIKeyDXQPGVQXDIJRPF-VCXQIXAQSA-N
XLogP4.87
TPSA135.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 54.87
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-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148473) is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]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\CC(O)CC\C1=N/c1cccc(Cl)c1.
What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is DXQPGVQXDIJRPF-VCXQIXAQSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c26-16-2-1-3-17(12-16)33-22-9-8-19(36)13-20(22)21(30)14-32-24(37)34(11-10-25(27,28)29)23(31)15-4-6-18(35)7-5-15/h1-7,12,19,31,35-36H,8-11,13-14,30H2,(H,32,37)/b21-20-,31-23+,33-22+.
What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 537.97 g/mol, XLogP of 4.87, 6 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-chlorophenyl)imino-5-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).