1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one

C28H27F4NO2 — CID 70553042

IUPAC1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)c1cccc(F)c1)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H27F4NO2/c1-2-25(27(34)20-9-6-10-22(29)17-20)33-16-15-26(24(18-33)19-7-4-3-5-8-19)35-23-13-11-21(12-14-23)28(30,31)32/h3-14,17,24-26H,2,15-16,18H2,1H3/t24-,25?,26+/m1/s1
InChIKeyZLTUWOADCWBCQF-ITNFAHLUSA-N
MW485.52 g/mol
LogP6.74
Rot. Bonds7

About 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one

1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one (PubChem CID 70553042) has the molecular formula C28H27F4NO2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
PubChem CID70553042
Molecular FormulaC28H27F4NO2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)c1cccc(F)c1)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H27F4NO2/c1-2-25(27(34)20-9-6-10-22(29)17-20)33-16-15-26(24(18-33)19-7-4-3-5-8-19)35-23-13-11-21(12-14-23)28(30,31)32/h3-14,17,24-26H,2,15-16,18H2,1H3/t24-,25?,26+/m1/s1
InChIKeyZLTUWOADCWBCQF-ITNFAHLUSA-N
XLogP6.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-(2-methylphenyl)-2-[(3R,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70514357
bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
CID 70531461
(3R,4S)-4-(4-fluorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788468
2-[4-(3-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 138037841
1-phenyl-2-(4-propylpiperidin-1-yl)butan-1-one
CID 63567919
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one
CID 54447235
(2R)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]butanoic acid
CID 129401472
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856385
(3R,4R)-4-(4-chlorophenoxy)-3-phenyl-1-(1-phenylethyl)piperidine;hydrochloride
CID 172816174
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one (CID 70553042) is 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one is CCC(C(=O)c1cccc(F)c1)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?
The InChIKey is ZLTUWOADCWBCQF-ITNFAHLUSA-N. The full InChI is InChI=1S/C28H27F4NO2/c1-2-25(27(34)20-9-6-10-22(29)17-20)33-16-15-26(24(18-33)19-7-4-3-5-8-19)35-23-13-11-21(12-14-23)28(30,31)32/h3-14,17,24-26H,2,15-16,18H2,1H3/t24-,25?,26+/m1/s1.
What are the key properties of 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?
1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one has a molecular weight of 485.52 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70553042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).