1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone

C23H26FNO6S — CID 58673061

IUPAC1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)C2)c(F)c1
InChIInChI=1S/C23H26FNO6S/c1-14(2)30-21-8-6-18(32(4,28)29)12-19(21)23(27)25-10-9-17(13-25)31-22-7-5-16(15(3)26)11-20(22)24/h5-8,11-12,14,17H,9-10,13H2,1-4H3
InChIKeyLPQFJQMTGCCXGF-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.51
Rot. Bonds7

About 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone

1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone (PubChem CID 58673061) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
PubChem CID58673061
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)C2)c(F)c1
InChIInChI=1S/C23H26FNO6S/c1-14(2)30-21-8-6-18(32(4,28)29)12-19(21)23(27)25-10-9-17(13-25)31-22-7-5-16(15(3)26)11-20(22)24/h5-8,11-12,14,17H,9-10,13H2,1-4H3
InChIKeyLPQFJQMTGCCXGF-UHFFFAOYSA-N
XLogP3.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone with MolForge

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Related Compounds

2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797
ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
CID 58673065
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 89404051
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
CID 141375508
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 143266196
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone (CID 58673061) is 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone is CC(=O)c1ccc(OC2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)C2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone?
The InChIKey is LPQFJQMTGCCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-14(2)30-21-8-6-18(32(4,28)29)12-19(21)23(27)25-10-9-17(13-25)31-22-7-5-16(15(3)26)11-20(22)24/h5-8,11-12,14,17H,9-10,13H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone?
1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone has a molecular weight of 463.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone is sourced from PubChem (CID 58673061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).