[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone

C20H16F7NO3S — CID 6736916

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H16F7NO3S/c21-16-3-1-12(2-4-16)18(29)13-5-7-28(8-6-13)32(30,31)17-10-14(19(22,23)24)9-15(11-17)20(25,26)27/h1-4,9-11,13H,5-8H2
InChIKeyKHOJWIHAYYQSFU-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.15
Rot. Bonds4

About [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone

[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 6736916) has the molecular formula C20H16F7NO3S and a molecular weight of 483.41 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID6736916
Molecular FormulaC20H16F7NO3S
Molecular Weight483.41 g/mol
Exact Mass483.07
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H16F7NO3S/c21-16-3-1-12(2-4-16)18(29)13-5-7-28(8-6-13)32(30,31)17-10-14(19(22,23)24)9-15(11-17)20(25,26)27/h1-4,9-11,13H,5-8H2
InChIKeyKHOJWIHAYYQSFU-UHFFFAOYSA-N
XLogP5.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42625862
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 4669272
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone (CID 6736916) is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is KHOJWIHAYYQSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7NO3S/c21-16-3-1-12(2-4-16)18(29)13-5-7-28(8-6-13)32(30,31)17-10-14(19(22,23)24)9-15(11-17)20(25,26)27/h1-4,9-11,13H,5-8H2.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 483.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 6736916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).