3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C29H35ClF3N5O3 — CID 178148782

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

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148782) has the molecular formula C29H35ClF3N5O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148782
• Molecular Formula: C29H35ClF3N5O3
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.24
• IUPAC Name: 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)(C(C)(C)O)C\C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C29H35ClF3N5O3/c1-18-7-9-19(10-8-18)25(35)38(14-13-29(31,32)33)26(39)36-17-23(34)22-11-12-28(41,27(2,3)40)16-24(22)37-21-6-4-5-20(30)15-21/h4-10,15,35,40-41H,11-14,16-17,34H2,1-3H3,(H,36,39)/b23-22-,35-25+,37-24+
• InChIKey: HIBIXEQOLBQZSF-AXQDTLKCSA-N
• XLogP: 5.61
• TPSA: 135.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148782) is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)(C(C)(C)O)C\C1=N/c1cccc(Cl)c1.

What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is HIBIXEQOLBQZSF-AXQDTLKCSA-N. The full InChI is InChI=1S/C29H35ClF3N5O3/c1-18-7-9-19(10-8-18)25(35)38(14-13-29(31,32)33)26(39)36-17-23(34)22-11-12-28(41,27(2,3)40)16-24(22)37-21-6-4-5-20(30)15-21/h4-10,15,35,40-41H,11-14,16-17,34H2,1-3H3,(H,36,39)/b23-22-,35-25+,37-24+.

What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 594.08 g/mol, XLogP of 5.61, 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-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).