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

C26H34F3N5O4 — CID 126513032

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-9-10-19)17(2)22-13-21(8-5-11-31-25(36)37-3)34(32-22)20-7-4-6-18(12-20)26(27,28)29/h4,6-7,12-13,16-17,19,23,30H,5,8-11,14-15H2,1-3H3,(H,31,36)/t16-,17-,23-/m1/s1
InChIKeyIPYPPBZOYZAODV-SEPYTNNBSA-N
MW537.58 g/mol
LogP3.61
Rot. Bonds9

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

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 126513032) 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-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
PubChem CID126513032
Molecular FormulaC26H34F3N5O4
Molecular Weight537.58 g/mol
Exact Mass537.26
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-9-10-19)17(2)22-13-21(8-5-11-31-25(36)37-3)34(32-22)20-7-4-6-18(12-20)26(27,28)29/h4,6-7,12-13,16-17,19,23,30H,5,8-11,14-15H2,1-3H3,(H,31,36)/t16-,17-,23-/m1/s1
InChIKeyIPYPPBZOYZAODV-SEPYTNNBSA-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'}

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

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Related Compounds

(2R)-N-cyclopropyl-N-[(1R)-1-[1-(4-methoxybutyl)indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 89939558
(2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indazol-3-yl]methyl]morpholine-2-carboxamide
CID 25124582
(2R)-N-cyclopropyl-N-[(1R)-1-[1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 68310607
(2R)-N-cyclopropyl-N-[(1S)-1-[1-(4-methoxybutyl)indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 117877388
(2R)-N-cyclopropyl-N-[(1S)-1-[1-(3-methoxypropyl)indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 117877390
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 117877391
(2R)-N-cyclopropyl-N-[[5-fluoro-1-(3-methoxypropyl)indazol-3-yl]methyl]morpholine-2-carboxamide
CID 25124581
[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate
CID 54010636
(2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)-3-(trifluoromethyl)indazol-6-yl]methyl]morpholine-2-carboxamide
CID 59494949
(2R)-N-cyclopropyl-N-[(1R)-1-[6-fluoro-1-(4-methoxybutyl)indazol-3-yl]ethyl]morpholine-2-carboxamide
CID 73437781
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazine-2-carboxylate
CID 89677402
(2R)-N-[(1R)-1-[1-(3-amino-2-fluoropropyl)-5-phenylpyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide
CID 90065234

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-[3-(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-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (CID 126513032) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(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-[3-(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-[3-(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-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
The InChIKey is IPYPPBZOYZAODV-SEPYTNNBSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-9-10-19)17(2)22-13-21(8-5-11-31-25(36)37-3)34(32-22)20-7-4-6-18(12-20)26(27,28)29/h4,6-7,12-13,16-17,19,23,30H,5,8-11,14-15H2,1-3H3,(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-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[3-(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-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 126513032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).