3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C26H29ClF3N5O4 — CID 178148547

IUPAC3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]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(O)(CO)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H29ClF3N5O4/c27-17-2-1-3-18(12-17)34-22-13-25(39,15-36)9-8-20(22)21(31)14-33-24(38)35(11-10-26(28,29)30)23(32)16-4-6-19(37)7-5-16/h1-7,12,32,36-37,39H,8-11,13-15,31H2,(H,33,38)/b21-20-,32-23+,34-22+
InChIKeyATSQTHWTOLRLJK-AQLNGQTESA-N
MW568.00 g/mol
LogP4.23
Rot. Bonds7

About 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148547) has the molecular formula C26H29ClF3N5O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148547
Molecular FormulaC26H29ClF3N5O4
Molecular Weight568.00 g/mol
Exact Mass567.19
IUPAC Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]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(O)(CO)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H29ClF3N5O4/c27-17-2-1-3-18(12-17)34-22-13-25(39,15-36)9-8-20(22)21(31)14-33-24(38)35(11-10-26(28,29)30)23(32)16-4-6-19(37)7-5-16/h1-7,12,32,36-37,39H,8-11,13-15,31H2,(H,33,38)/b21-20-,32-23+,34-22+
InChIKeyATSQTHWTOLRLJK-AQLNGQTESA-N
XLogP4.23
TPSA155.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148547) is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]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-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]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(O)(CO)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is ATSQTHWTOLRLJK-AQLNGQTESA-N. The full InChI is InChI=1S/C26H29ClF3N5O4/c27-17-2-1-3-18(12-17)34-22-13-25(39,15-36)9-8-20(22)21(31)14-33-24(38)35(11-10-26(28,29)30)23(32)16-4-6-19(37)7-5-16/h1-7,12,32,36-37,39H,8-11,13-15,31H2,(H,33,38)/b21-20-,32-23+,34-22+.
What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 568.00 g/mol, XLogP of 4.23, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).