(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

C22H25FN2O4 — CID 135098436

IUPAC(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C22H25FN2O4/c1-15-7-8-17(23)18(11-15)24-20(27)13-25-10-9-19(26)22(14-25,21(28)29)12-16-5-3-2-4-6-16/h2-8,11,19,26H,9-10,12-14H2,1H3,(H,24,27)(H,28,29)/t19-,22-/m0/s1
InChIKeyZQQOHUDEXVKFGB-UGKGYDQZSA-N
MW400.45 g/mol
LogP2.45
Rot. Bonds6

About (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135098436) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135098436
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C22H25FN2O4/c1-15-7-8-17(23)18(11-15)24-20(27)13-25-10-9-19(26)22(14-25,21(28)29)12-16-5-3-2-4-6-16/h2-8,11,19,26H,9-10,12-14H2,1H3,(H,24,27)(H,28,29)/t19-,22-/m0/s1
InChIKeyZQQOHUDEXVKFGB-UGKGYDQZSA-N
XLogP2.45
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135087423
N-(2-fluoro-5-methylphenyl)-2-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 110162122
N-(2-fluoro-5-methylphenyl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162302
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164694563
2-(3-cyanopiperidin-1-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 91840470
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 120776716
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(5-chloro-2-fluorophenyl)acetamide
CID 120774607
N-(2,5-dimethylphenyl)-2-(4-fluoropiperidin-1-yl)acetamide
CID 171701345
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 17497149
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 124753533

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135098436) is (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is Cc1ccc(F)c(NC(=O)CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZQQOHUDEXVKFGB-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-15-7-8-17(23)18(11-15)24-20(27)13-25-10-9-19(26)22(14-25,21(28)29)12-16-5-3-2-4-6-16/h2-8,11,19,26H,9-10,12-14H2,1H3,(H,24,27)(H,28,29)/t19-,22-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135098436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).