3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one

C28H28F7NO3 — CID 11455757

IUPAC3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1=C(N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)CC(O)C1=O
InChIInChI=1S/C28H28F7NO3/c1-14(2)25-22(11-23(37)26(25)38)36-12-21(16-4-6-20(29)7-5-16)24(13-36)39-15(3)17-8-18(27(30,31)32)10-19(9-17)28(33,34)35/h4-10,14-15,21,23-24,37H,11-13H2,1-3H3
InChIKeyFOSOITMRRINXEJ-UHFFFAOYSA-N
MW559.52 g/mol
LogP6.65
Rot. Bonds6

About 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one

3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one (PubChem CID 11455757) has the molecular formula C28H28F7NO3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
PubChem CID11455757
Molecular FormulaC28H28F7NO3
Molecular Weight559.52 g/mol
Exact Mass559.20
IUPAC Name3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1=C(N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)CC(O)C1=O
InChIInChI=1S/C28H28F7NO3/c1-14(2)25-22(11-23(37)26(25)38)36-12-21(16-4-6-20(29)7-5-16)24(13-36)39-15(3)17-8-18(27(30,31)32)10-19(9-17)28(33,34)35/h4-10,14-15,21,23-24,37H,11-13H2,1-3H3
InChIKeyFOSOITMRRINXEJ-UHFFFAOYSA-N
XLogP6.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-oxocyclopenten-1-yl]acetamide
CID 11330403
3-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(dimethylamino)methyl]cyclopent-2-en-1-one
CID 86610913
methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate
CID 11215100
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752434
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 11191772
methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 23728847
3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one
CID 21099314
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
CID 171930549
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 11249874

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one (CID 11455757) is 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one is CC(C)C1=C(N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)CC(O)C1=O.
What is the InChIKey of 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is FOSOITMRRINXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7NO3/c1-14(2)25-22(11-23(37)26(25)38)36-12-21(16-4-6-20(29)7-5-16)24(13-36)39-15(3)17-8-18(27(30,31)32)10-19(9-17)28(33,34)35/h4-10,14-15,21,23-24,37H,11-13H2,1-3H3.
What are the key properties of 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 559.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-hydroxy-2-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 11455757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).