(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

C23H27FN2O4S — CID 86971225

IUPAC(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C23H27FN2O4S/c24-21-11-10-19(15-22(21)31(28,29)26-13-4-5-14-26)23(27)25-12-6-7-18(16-25)17-30-20-8-2-1-3-9-20/h1-3,8-11,15,18H,4-7,12-14,16-17H2
InChIKeyKIJQPXIDBRXEIL-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.54
Rot. Bonds6

About (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 86971225) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID86971225
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C23H27FN2O4S/c24-21-11-10-19(15-22(21)31(28,29)26-13-4-5-14-26)23(27)25-12-6-7-18(16-25)17-30-20-8-2-1-3-9-20/h1-3,8-11,15,18H,4-7,12-14,16-17H2
InChIKeyKIJQPXIDBRXEIL-UHFFFAOYSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 55654809
[4-[[(3R)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097554
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
N-cyclopropyl-4-[[(3R)-1-(3,4-difluorobenzoyl)piperidin-3-yl]methoxy]benzamide
CID 95097835
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396993
(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 55599727
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 86971225) is (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is KIJQPXIDBRXEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c24-21-11-10-19(15-22(21)31(28,29)26-13-4-5-14-26)23(27)25-12-6-7-18(16-25)17-30-20-8-2-1-3-9-20/h1-3,8-11,15,18H,4-7,12-14,16-17H2.
What are the key properties of (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 446.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86971225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).