(Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea

C23H23F7N4O3 — CID 143854196

About (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea

(Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea (PubChem CID 143854196) has the molecular formula C23H23F7N4O3 and a molecular weight of 536.45 g/mol. Its IUPAC name is (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea.

Molecular Properties

• Compound Name: (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea
• PubChem CID: 143854196
• Molecular Formula: C23H23F7N4O3
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.17
• IUPAC Name: (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea
• SMILES: C[C@@H](O[C@@H]1OCCN(C/C(N)=N/C(N)=O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18(31)33-21(32)35/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H4,31,32,33,35)/t12-,19?,20+/m1/s1
• InChIKey: MHVUQLKOZLUPQH-UTMDMGFZSA-N
• XLogP: 4.78
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea?

The IUPAC name of (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea (CID 143854196) is (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea.

What is the SMILES notation for (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea?

The canonical SMILES for (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea is C[C@@H](O[C@@H]1OCCN(C/C(N)=N/C(N)=O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea?

The InChIKey is MHVUQLKOZLUPQH-UTMDMGFZSA-N. The full InChI is InChI=1S/C23H23F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18(31)33-21(32)35/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H4,31,32,33,35)/t12-,19?,20+/m1/s1.

What are the key properties of (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea?

(Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea has a molecular weight of 536.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea is sourced from PubChem (CID 143854196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).