3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

C19H23F3N2O2 — CID 91421591

IUPAC3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-7-3-5-15(13-17)18(25)8-12-24-11-4-6-16(24)14-23-9-1-2-10-23/h3,5,7-8,12-13,16H,1-2,4,6,9-11,14H2/t16-/m0/s1
InChIKeyHYMDWFDLBURCIO-INIZCTEOSA-N
MW368.40 g/mol
LogP3.84
Rot. Bonds6

About 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 91421591) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID91421591
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-7-3-5-15(13-17)18(25)8-12-24-11-4-6-16(24)14-23-9-1-2-10-23/h3,5,7-8,12-13,16H,1-2,4,6,9-11,14H2/t16-/m0/s1
InChIKeyHYMDWFDLBURCIO-INIZCTEOSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 91421591) is 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=CN1CCC[C@H]1CN1CCCC1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is HYMDWFDLBURCIO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-7-3-5-15(13-17)18(25)8-12-24-11-4-6-16(24)14-23-9-1-2-10-23/h3,5,7-8,12-13,16H,1-2,4,6,9-11,14H2/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one?
3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 368.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 91421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).