3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H34ClF3N6O — CID 178148468

About 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148468) has the molecular formula C28H34ClF3N6O and a molecular weight of 563.07 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148468
• Molecular Formula: C28H34ClF3N6O
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.24
• IUPAC Name: 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/C(C)c1ccccc1Cl
• InChI: InChI=1S/C28H34ClF3N6O/c1-3-19-8-10-20(11-9-19)26(34)38(15-13-28(30,31)32)27(39)36-16-24(33)22-12-14-35-17-25(22)37-18(2)21-6-4-5-7-23(21)29/h4-11,18,34-35H,3,12-17,33H2,1-2H3,(H,36,39)/b24-22-,34-26+,37-25+
• InChIKey: TXOBLOOTCSHXJO-FDHONVLSSA-N
• XLogP: 5.60
• TPSA: 106.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148468) is 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/C(C)c1ccccc1Cl.

What is the InChIKey of 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is TXOBLOOTCSHXJO-FDHONVLSSA-N. The full InChI is InChI=1S/C28H34ClF3N6O/c1-3-19-8-10-20(11-9-19)26(34)38(15-13-28(30,31)32)27(39)36-16-24(33)22-12-14-35-17-25(22)37-18(2)21-6-4-5-7-23(21)29/h4-11,18,34-35H,3,12-17,33H2,1-2H3,(H,36,39)/b24-22-,34-26+,37-25+.

What are the key properties of 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 563.07 g/mol, XLogP of 5.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).