(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone

C18H14F5NO3S — CID 71889854

IUPAC(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F5NO3S/c19-11-1-2-13(20)12(9-11)18(25)10-5-7-24(8-6-10)28(26,27)15-4-3-14(21)16(22)17(15)23/h1-4,9-10H,5-8H2
InChIKeyOWNXACULQXLJFU-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.67
Rot. Bonds4

About (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone

(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 71889854) has the molecular formula C18H14F5NO3S and a molecular weight of 419.37 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID71889854
Molecular FormulaC18H14F5NO3S
Molecular Weight419.37 g/mol
Exact Mass419.06
IUPAC Name(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F5NO3S/c19-11-1-2-13(20)12(9-11)18(25)10-5-7-24(8-6-10)28(26,27)15-4-3-14(21)16(22)17(15)23/h1-4,9-10H,5-8H2
InChIKeyOWNXACULQXLJFU-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
(2,5-difluorophenyl)-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55964769
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
(2,5-difluorophenyl)-(4-methylcyclohexyl)methanone
CID 55120292
1-(2,4-difluorophenyl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77038290
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
(2,5-difluorophenyl)-[1-(furan-3-carbonyl)piperidin-4-yl]methanone
CID 51082686
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
1-(2,4-difluorophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 60599241
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120712583

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone (CID 71889854) is (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone is O=C(c1cc(F)ccc1F)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is OWNXACULQXLJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO3S/c19-11-1-2-13(20)12(9-11)18(25)10-5-7-24(8-6-10)28(26,27)15-4-3-14(21)16(22)17(15)23/h1-4,9-10H,5-8H2.
What are the key properties of (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone?
(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 419.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 71889854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).