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

C22H22F3NO4S — CID 166100952

IUPAC1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H22F3NO4S/c1-3-21(27)26-12-19(16-6-10-18(11-7-16)31(2,28)29)20(13-26)30-14-15-4-8-17(9-5-15)22(23,24)25/h3-11,19-20H,1,12-14H2,2H3/t19-,20+/m0/s1
InChIKeyVEOWMAJCNXYEBS-VQTJNVASSA-N
MW453.48 g/mol
LogP3.81
Rot. Bonds6

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

1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100952) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100952
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H22F3NO4S/c1-3-21(27)26-12-19(16-6-10-18(11-7-16)31(2,28)29)20(13-26)30-14-15-4-8-17(9-5-15)22(23,24)25/h3-11,19-20H,1,12-14H2,2H3/t19-,20+/m0/s1
InChIKeyVEOWMAJCNXYEBS-VQTJNVASSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.81
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 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100952) is 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VEOWMAJCNXYEBS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-3-21(27)26-12-19(16-6-10-18(11-7-16)31(2,28)29)20(13-26)30-14-15-4-8-17(9-5-15)22(23,24)25/h3-11,19-20H,1,12-14H2,2H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 453.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).