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

C26H34F3N5O4 — CID 118313876

IUPACmethyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(18-10-11-18)17(2)21-13-19(7-6-12-31-25(36)37-3)34(32-21)22-9-5-4-8-20(22)26(27,28)29/h4-5,8-9,13,16-18,23,30H,6-7,10-12,14-15H2,1-3H3,(H,31,36)/t16-,17?,23-/m1/s1
InChIKeyROWSMNWRHLWVOQ-COSJYDARSA-N
MW537.58 g/mol
LogP3.61
Rot. Bonds9

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

methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 118313876) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
PubChem CID118313876
Molecular FormulaC26H34F3N5O4
Molecular Weight537.58 g/mol
Exact Mass537.26
IUPAC Namemethyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(18-10-11-18)17(2)21-13-19(7-6-12-31-25(36)37-3)34(32-21)22-9-5-4-8-20(22)26(27,28)29/h4-5,8-9,13,16-18,23,30H,6-7,10-12,14-15H2,1-3H3,(H,31,36)/t16-,17?,23-/m1/s1
InChIKeyROWSMNWRHLWVOQ-COSJYDARSA-N
XLogP3.61
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (CID 118313876) is methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
The InChIKey is ROWSMNWRHLWVOQ-COSJYDARSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(18-10-11-18)17(2)21-13-19(7-6-12-31-25(36)37-3)34(32-21)22-9-5-4-8-20(22)26(27,28)29/h4-5,8-9,13,16-18,23,30H,6-7,10-12,14-15H2,1-3H3,(H,31,36)/t16-,17?,23-/m1/s1.
What are the key properties of methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(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-[1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).