(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

C19H22ClFN4O — CID 95724182

IUPAC(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESCc1ccc(F)c(CN2CCN[C@H](C(=O)NCc3ccccn3)C2)c1Cl
InChIInChI=1S/C19H22ClFN4O/c1-13-5-6-16(21)15(18(13)20)11-25-9-8-23-17(12-25)19(26)24-10-14-4-2-3-7-22-14/h2-7,17,23H,8-12H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyVKHOYOSHLUCWEX-KRWDZBQOSA-N
MW376.86 g/mol
LogP2.27
Rot. Bonds5

About (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 95724182) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
PubChem CID95724182
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESCc1ccc(F)c(CN2CCN[C@H](C(=O)NCc3ccccn3)C2)c1Cl
InChIInChI=1S/C19H22ClFN4O/c1-13-5-6-16(21)15(18(13)20)11-25-9-8-23-17(12-25)19(26)24-10-14-4-2-3-7-22-14/h2-7,17,23H,8-12H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyVKHOYOSHLUCWEX-KRWDZBQOSA-N
XLogP2.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 56916212
N-(pyridin-2-ylmethyl)-4-quinoxalin-2-ylpiperazine-2-carboxamide
CID 56886592
N-(pyridin-2-ylmethyl)azocane-2-carboxamide
CID 114240037
1-[(4-chloro-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 100684761
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
4-hydroxy-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 43120836
1-[[6-(4-fluorophenoxy)-2-pyridinyl]methyl]-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 118348942
1-N-(3-chloro-4-methylphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136942
4-(4-methoxyphenyl)-N-(2-pyridin-2-ylethyl)piperazine-2-carboxamide
CID 110086699
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 43933300
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374
(3R)-1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580415

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (CID 95724182) is (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is Cc1ccc(F)c(CN2CCN[C@H](C(=O)NCc3ccccn3)C2)c1Cl.
What is the InChIKey of (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is VKHOYOSHLUCWEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-13-5-6-16(21)15(18(13)20)11-25-9-8-23-17(12-25)19(26)24-10-14-4-2-3-7-22-14/h2-7,17,23H,8-12H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
(2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 376.86 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 95724182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).