2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide

C19H28ClFN4O2 — CID 46699792

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-13(2)11-22-19(27)23-18(26)14(3)25-9-7-24(8-10-25)12-15-16(20)5-4-6-17(15)21/h4-6,13-14H,7-12H2,1-3H3,(H2,22,23,26,27)
InChIKeyVAQCRGXNADYPMV-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.47
Rot. Bonds6

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 46699792) has the molecular formula C19H28ClFN4O2 and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID46699792
Molecular FormulaC19H28ClFN4O2
Molecular Weight398.91 g/mol
Exact Mass398.19
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-13(2)11-22-19(27)23-18(26)14(3)25-9-7-24(8-10-25)12-15-16(20)5-4-6-17(15)21/h4-6,13-14H,7-12H2,1-3H3,(H2,22,23,26,27)
InChIKeyVAQCRGXNADYPMV-UHFFFAOYSA-N
XLogP2.47
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 46807734
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 78792829
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46405915
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 86916000
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745
(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 37387030
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 46444601
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 51322795
(2R)-N-carbamoyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 32721522
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 78808378
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 55502775
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide (CID 46699792) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide is CC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is VAQCRGXNADYPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O2/c1-13(2)11-22-19(27)23-18(26)14(3)25-9-7-24(8-10-25)12-15-16(20)5-4-6-17(15)21/h4-6,13-14H,7-12H2,1-3H3,(H2,22,23,26,27).
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 398.91 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 46699792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).