1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

C23H19F6NO2 — CID 90849138

IUPAC1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)N1CCC(O)C1
InChIInChI=1S/C23H19F6NO2/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)2-1-3-21(32)30-13-12-19(31)14-30/h1-11,19,31H,12-14H2
InChIKeyOSCPDHSYEORRHQ-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.31
Rot. Bonds4

About 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (PubChem CID 90849138) has the molecular formula C23H19F6NO2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
PubChem CID90849138
Molecular FormulaC23H19F6NO2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)N1CCC(O)C1
InChIInChI=1S/C23H19F6NO2/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)2-1-3-21(32)30-13-12-19(31)14-30/h1-11,19,31H,12-14H2
InChIKeyOSCPDHSYEORRHQ-UHFFFAOYSA-N
XLogP5.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
CID 25059632
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(2E)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87599438
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 25059376
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90933265
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (CID 90849138) is 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The InChIKey is OSCPDHSYEORRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO2/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)2-1-3-21(32)30-13-12-19(31)14-30/h1-11,19,31H,12-14H2.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one has a molecular weight of 455.40 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 90849138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).