1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C21H21F3N2O2 — CID 146568269

IUPAC1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Cc2ccccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21F3N2O2/c1-2-20(27)26-12-16(11-18-5-3-4-10-25-18)19(13-26)28-14-15-6-8-17(9-7-15)21(22,23)24/h2-10,16,19H,1,11-14H2/t16-,19-/m1/s1
InChIKeyHDCOUTNLFJBUHR-VQIMIIECSA-N
MW390.41 g/mol
LogP3.87
Rot. Bonds6

About 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146568269) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146568269
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Cc2ccccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21F3N2O2/c1-2-20(27)26-12-16(11-18-5-3-4-10-25-18)19(13-26)28-14-15-6-8-17(9-7-15)21(22,23)24/h2-10,16,19H,1,11-14H2/t16-,19-/m1/s1
InChIKeyHDCOUTNLFJBUHR-VQIMIIECSA-N
XLogP3.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 146568269) is 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Cc2ccccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HDCOUTNLFJBUHR-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-20(27)26-12-16(11-18-5-3-4-10-25-18)19(13-26)28-14-15-6-8-17(9-7-15)21(22,23)24/h2-10,16,19H,1,11-14H2/t16-,19-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 390.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146568269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).