methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate

C26H34F3N5O4 — CID 118313824

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 118313824) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
• PubChem CID: 118313824
• Molecular Formula: C26H34F3N5O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
• SMILES: COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-10-11-19)17(2)22-13-21(5-4-12-31-25(36)37-3)34(32-22)20-8-6-18(7-9-20)26(27,28)29/h6-9,13,16-17,19,23,30H,4-5,10-12,14-15H2,1-3H3,(H,31,36)/t16-,17-,23-/m1/s1
• InChIKey: YDLTULRRQXUFFQ-SEPYTNNBSA-N
• XLogP: 3.61
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?

The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (CID 118313824) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.

What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?

The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?

The InChIKey is YDLTULRRQXUFFQ-SEPYTNNBSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-10-11-19)17(2)22-13-21(5-4-12-31-25(36)37-3)34(32-22)20-8-6-18(7-9-20)26(27,28)29/h6-9,13,16-17,19,23,30H,4-5,10-12,14-15H2,1-3H3,(H,31,36)/t16-,17-,23-/m1/s1.

What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate has a molecular weight of 537.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).