2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide

C20H21F3N2O4S — CID 110164909

IUPAC2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@H]1CN(S(=O)(=O)Cc2cc(F)cc(F)c2)CC[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C20H21F3N2O4S/c21-15-1-3-18(4-2-15)29-19-5-6-25(11-14(19)9-20(24)26)30(27,28)12-13-7-16(22)10-17(23)8-13/h1-4,7-8,10,14,19H,5-6,9,11-12H2,(H2,24,26)/t14-,19-/m0/s1
InChIKeyGFZNSMVOSHSTLV-LIRRHRJNSA-N
MW442.46 g/mol
LogP2.58
Rot. Bonds7

About 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide

2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide (PubChem CID 110164909) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
PubChem CID110164909
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
SMILESNC(=O)C[C@H]1CN(S(=O)(=O)Cc2cc(F)cc(F)c2)CC[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C20H21F3N2O4S/c21-15-1-3-18(4-2-15)29-19-5-6-25(11-14(19)9-20(24)26)30(27,28)12-13-7-16(22)10-17(23)8-13/h1-4,7-8,10,14,19H,5-6,9,11-12H2,(H2,24,26)/t14-,19-/m0/s1
InChIKeyGFZNSMVOSHSTLV-LIRRHRJNSA-N
XLogP2.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 110080176
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079604
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]acetamide
CID 110079585
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110079601
3-(4-chlorophenyl)sulfonyl-1-[(3,5-difluorophenyl)methylsulfonyl]pyrrolidine
CID 90587931
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide;hydrochloride
CID 110283945
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide (CID 110164909) is 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide is NC(=O)C[C@H]1CN(S(=O)(=O)Cc2cc(F)cc(F)c2)CC[C@@H]1Oc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The InChIKey is GFZNSMVOSHSTLV-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-15-1-3-18(4-2-15)29-19-5-6-25(11-14(19)9-20(24)26)30(27,28)12-13-7-16(22)10-17(23)8-13/h1-4,7-8,10,14,19H,5-6,9,11-12H2,(H2,24,26)/t14-,19-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide has a molecular weight of 442.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[(3,5-difluorophenyl)methylsulfonyl]-4-(4-fluorophenoxy)piperidin-3-yl]acetamide is sourced from PubChem (CID 110164909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).