(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

C19H26FN3O3 — CID 56873794

IUPAC(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCN1CCN(C(=O)[C@H]2C[C@H](C(=O)O)CN(Cc3ccccc3F)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-21-6-8-23(9-7-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-4-2-3-5-17(14)20/h2-5,15-16H,6-13H2,1H3,(H,25,26)/t15-,16-/m0/s1
InChIKeyLKUIDHQFWJCHPT-HOTGVXAUSA-N
MW363.43 g/mol
LogP1.12
Rot. Bonds4

About (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56873794) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56873794
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCN1CCN(C(=O)[C@H]2C[C@H](C(=O)O)CN(Cc3ccccc3F)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-21-6-8-23(9-7-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-4-2-3-5-17(14)20/h2-5,15-16H,6-13H2,1H3,(H,25,26)/t15-,16-/m0/s1
InChIKeyLKUIDHQFWJCHPT-HOTGVXAUSA-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

Analyze (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56866016
(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56885508
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
(4R)-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 35697880
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 113074079
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357912
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807250
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559689

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (CID 56873794) is (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is CN1CCN(C(=O)[C@H]2C[C@H](C(=O)O)CN(Cc3ccccc3F)C2)CC1.
What is the InChIKey of (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is LKUIDHQFWJCHPT-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-21-6-8-23(9-7-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-4-2-3-5-17(14)20/h2-5,15-16H,6-13H2,1H3,(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5S)-1-[(2-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,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56873794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).