(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone

C23H22F5NO5S — CID 141375508

IUPAC(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C23H22F5NO5S/c1-13(23(26,27)28)34-20-6-4-16(35(2,32)33)12-18(20)22(31)29-9-7-14(8-10-29)21(30)17-5-3-15(24)11-19(17)25/h3-6,11-14H,7-10H2,1-2H3
InChIKeyWKANDJFNVSPMRL-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.43
Rot. Bonds6

About (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone

(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone (PubChem CID 141375508) has the molecular formula C23H22F5NO5S and a molecular weight of 519.49 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
PubChem CID141375508
Molecular FormulaC23H22F5NO5S
Molecular Weight519.49 g/mol
Exact Mass519.11
IUPAC Name(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C23H22F5NO5S/c1-13(23(26,27)28)34-20-6-4-16(35(2,32)33)12-18(20)22(31)29-9-7-14(8-10-29)21(30)17-5-3-15(24)11-19(17)25/h3-6,11-14H,7-10H2,1-2H3
InChIKeyWKANDJFNVSPMRL-UHFFFAOYSA-N
XLogP4.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-(3,4,5-trifluoro-6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 87768019
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 89404051
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 170959631
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 89404033
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone
CID 25255985

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone (CID 141375508) is (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone?
The InChIKey is WKANDJFNVSPMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO5S/c1-13(23(26,27)28)34-20-6-4-16(35(2,32)33)12-18(20)22(31)29-9-7-14(8-10-29)21(30)17-5-3-15(24)11-19(17)25/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone?
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone has a molecular weight of 519.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 141375508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).