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

C25H32F3N5O4 — CID 126513031

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N5O4/c1-16(32(18-8-9-18)23(34)22-15-29-11-12-37-22)21-14-20(7-4-10-30-24(35)36-2)33(31-21)19-6-3-5-17(13-19)25(26,27)28/h3,5-6,13-14,16,18,22,29H,4,7-12,15H2,1-2H3,(H,30,35)/t16-,22-/m1/s1
InChIKeyWBSJKYLNLGFCSL-OPAMFIHVSA-N
MW523.56 g/mol
LogP3.22
Rot. Bonds9

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

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 126513031) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
PubChem CID126513031
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N5O4/c1-16(32(18-8-9-18)23(34)22-15-29-11-12-37-22)21-14-20(7-4-10-30-24(35)36-2)33(31-21)19-6-3-5-17(13-19)25(26,27)28/h3,5-6,13-14,16,18,22,29H,4,7-12,15H2,1-2H3,(H,30,35)/t16-,22-/m1/s1
InChIKeyWBSJKYLNLGFCSL-OPAMFIHVSA-N
XLogP3.22
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.22
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-[(1R)-1-[cyclopropyl-[(2R)-morpholine-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)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate (CID 126513031) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-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)-morpholine-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)-morpholine-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]2CNCCO2)C2CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
The InChIKey is WBSJKYLNLGFCSL-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c1-16(32(18-8-9-18)23(34)22-15-29-11-12-37-22)21-14-20(7-4-10-30-24(35)36-2)33(31-21)19-6-3-5-17(13-19)25(26,27)28/h3,5-6,13-14,16,18,22,29H,4,7-12,15H2,1-2H3,(H,30,35)/t16-,22-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate has a molecular weight of 523.56 g/mol, XLogP of 3.22, 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)-morpholine-2-carbonyl]amino]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 126513031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).