1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C19H22F3NO — CID 171092969

IUPAC1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](C(C)(C)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO/c1-4-17(24)23-12-10-16(13-23)18(2,3)11-9-14-5-7-15(8-6-14)19(20,21)22/h4-9,11,16H,1,10,12-13H2,2-3H3/b11-9+/t16-/m0/s1
InChIKeyPOSHJHCDBLBKEB-SOGBHIHOSA-N
MW337.39 g/mol
LogP4.78
Rot. Bonds4

About 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171092969) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171092969
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](C(C)(C)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO/c1-4-17(24)23-12-10-16(13-23)18(2,3)11-9-14-5-7-15(8-6-14)19(20,21)22/h4-9,11,16H,1,10,12-13H2,2-3H3/b11-9+/t16-/m0/s1
InChIKeyPOSHJHCDBLBKEB-SOGBHIHOSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171092969) is 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](C(C)(C)/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is POSHJHCDBLBKEB-SOGBHIHOSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-4-17(24)23-12-10-16(13-23)18(2,3)11-9-14-5-7-15(8-6-14)19(20,21)22/h4-9,11,16H,1,10,12-13H2,2-3H3/b11-9+/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 337.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171092969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).