2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide

C21H22F2N2O4 — CID 110079595

IUPAC2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
SMILESCOc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-28-19-7-2-13(10-17(19)23)21(27)25-9-8-18(14(12-25)11-20(24)26)29-16-5-3-15(22)4-6-16/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,24,26)/t14-,18-/m0/s1
InChIKeyZIFNYWVDXOIUFN-KSSFIOAISA-N
MW404.41 g/mol
LogP2.76
Rot. Bonds6

About 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide

2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide (PubChem CID 110079595) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
PubChem CID110079595
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
SMILESCOc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-28-19-7-2-13(10-17(19)23)21(27)25-9-8-18(14(12-25)11-20(24)26)29-16-5-3-15(22)4-6-16/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,24,26)/t14-,18-/m0/s1
InChIKeyZIFNYWVDXOIUFN-KSSFIOAISA-N
XLogP2.76
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079604
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110079601
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]acetamide
CID 110079585
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide (CID 110079595) is 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide is COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)cc1F.
What is the InChIKey of 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
The InChIKey is ZIFNYWVDXOIUFN-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-28-19-7-2-13(10-17(19)23)21(27)25-9-8-18(14(12-25)11-20(24)26)29-16-5-3-15(22)4-6-16/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,24,26)/t14-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide?
2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide has a molecular weight of 404.41 g/mol, XLogP of 2.76, 6 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-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide is sourced from PubChem (CID 110079595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).