methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C20H22F3N3O2 — CID 67158856

IUPACmethyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-28-19(27)9-6-15-4-7-16(8-5-15)17-3-2-11-25(17)13-14-26-12-10-18(24-26)20(21,22)23/h4-10,12,17H,2-3,11,13-14H2,1H3/b9-6+/t17-/m0/s1
InChIKeyFYHZJFWLIGDYCT-NADMHLTPSA-N
MW393.41 g/mol
LogP3.93
Rot. Bonds6

About methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158856) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158856
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Namemethyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-28-19(27)9-6-15-4-7-16(8-5-15)17-3-2-11-25(17)13-14-26-12-10-18(24-26)20(21,22)23/h4-10,12,17H,2-3,11,13-14H2,1H3/b9-6+/t17-/m0/s1
InChIKeyFYHZJFWLIGDYCT-NADMHLTPSA-N
XLogP3.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158856) is methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc([C@@H]2CCCN2CCn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is FYHZJFWLIGDYCT-NADMHLTPSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-28-19(27)9-6-15-4-7-16(8-5-15)17-3-2-11-25(17)13-14-26-12-10-18(24-26)20(21,22)23/h4-10,12,17H,2-3,11,13-14H2,1H3/b9-6+/t17-/m0/s1.
What are the key properties of methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 393.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).