methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate

C24H25F7N4O4 — CID 11455865

About methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate

methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate (PubChem CID 11455865) has the molecular formula C24H25F7N4O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate
• PubChem CID: 11455865
• Molecular Formula: C24H25F7N4O4
• Molecular Weight: 568.47 g/mol
• Exact Mass: 568.18
• IUPAC Name: methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate
• SMILES: COC(=O)N/N=[14C](\N)CN1CCO[C@@H](O[C@@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
• InChI: InChI=1S/C24H25F7N4O4/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)39-21-20(14-3-5-18(25)6-4-14)35(7-8-38-21)12-19(32)33-34-22(36)37-2/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3,(H2,32,33)(H,34,36)/t13-,20?,21-/m0/s1/i19+2
• InChIKey: JMBSYJOVXPFTFD-WZWKFAGSSA-N
• XLogP: 4.97
• TPSA: 98.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate?

The IUPAC name of methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate (CID 11455865) is methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate.

What is the SMILES notation for methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate?

The canonical SMILES for methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate is COC(=O)N/N=[14C](\N)CN1CCO[C@@H](O[C@@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.

What is the InChIKey of methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate?

The InChIKey is JMBSYJOVXPFTFD-WZWKFAGSSA-N. The full InChI is InChI=1S/C24H25F7N4O4/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)39-21-20(14-3-5-18(25)6-4-14)35(7-8-38-21)12-19(32)33-34-22(36)37-2/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3,(H2,32,33)(H,34,36)/t13-,20?,21-/m0/s1/i19+2.

What are the key properties of methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate?

methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate has a molecular weight of 568.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate is sourced from PubChem (CID 11455865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).