(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

C19H26FN3O3 — CID 56881086

IUPAC(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCN1CCN(C(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-21-5-7-23(8-6-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-3-2-4-17(20)9-14/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyQHEMURJWIFYEQO-CVEARBPZSA-N
MW363.43 g/mol
LogP1.12
Rot. Bonds4

About (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56881086) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56881086
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCN1CCN(C(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-21-5-7-23(8-6-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-3-2-4-17(20)9-14/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyQHEMURJWIFYEQO-CVEARBPZSA-N
XLogP1.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
1-[2-(3-Fluorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
CID 24793260
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959735
5-(4-Benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
CID 661389
(1-(3-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 9551817
1-(2-Fluorobenzyl)-3-(piperidin-1-ylcarbonyl)piperidine
CID 24761428
1-Cyclopentyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-piperidinone
CID 24817422
1-(3-Fluorobenzyl)-5-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-2-piperidinone
CID 24817462
1-Benzyl-6-oxopiperidine-3-carboxylic acid
CID 10353926
[1-(2-Fluorobenzyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 3718342
3-(4-(4-Fluorobenzyl)piperazine-1-carbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid
CID 19577039
1-[(2-Fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
CID 24790694

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (CID 56881086) is (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is CN1CCN(C(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cccc(F)c3)C2)CC1.
What is the InChIKey of (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QHEMURJWIFYEQO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-21-5-7-23(8-6-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-3-2-4-17(20)9-14/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 363.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56881086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).