3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide

C26H34ClFN4O3 — CID 10323874

IUPAC3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC)C(COC)C1
InChIInChI=1S/C26H34ClFN4O3/c1-29-23(14-18-6-10-21(28)11-7-18)26(34)32-13-12-31(16-22(32)17-35-3)24(25(33)30-2)15-19-4-8-20(27)9-5-19/h4-11,22-24,29H,12-17H2,1-3H3,(H,30,33)
InChIKeyLIENLSSQSBANEM-UHFFFAOYSA-N
MW505.03 g/mol
LogP2.13
Rot. Bonds10

About 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide

3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide (PubChem CID 10323874) has the molecular formula C26H34ClFN4O3 and a molecular weight of 505.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide
PubChem CID10323874
Molecular FormulaC26H34ClFN4O3
Molecular Weight505.03 g/mol
Exact Mass504.23
IUPAC Name3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC)C(COC)C1
InChIInChI=1S/C26H34ClFN4O3/c1-29-23(14-18-6-10-21(28)11-7-18)26(34)32-13-12-31(16-22(32)17-35-3)24(25(33)30-2)15-19-4-8-20(27)9-5-19/h4-11,22-24,29H,12-17H2,1-3H3,(H,30,33)
InChIKeyLIENLSSQSBANEM-UHFFFAOYSA-N
XLogP2.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)propyl]-N-[(2S)-3-cyclohexyl-1-[[3-(4-morpholin-4-ylbutylamino)-3-oxopropyl]amino]-1-oxopropan-2-yl]-N'-hydroxybutanediamide
CID 44314974
(2R)-2-[3-(4-chlorophenyl)propyl]-N-[(2S)-3-cyclohexyl-1-[[3-[(3-morpholin-4-yl-3-oxopropyl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-N'-hydroxybutanediamide
CID 44315085
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 53364234
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56680285
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 56683606
PhPr-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162660473
PhEt-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162663182
2-(2-chloro-6-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 1094119
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide (CID 10323874) is 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide is CNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC)C(COC)C1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide?
The InChIKey is LIENLSSQSBANEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O3/c1-29-23(14-18-6-10-21(28)11-7-18)26(34)32-13-12-31(16-22(32)17-35-3)24(25(33)30-2)15-19-4-8-20(27)9-5-19/h4-11,22-24,29H,12-17H2,1-3H3,(H,30,33).
What are the key properties of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide?
3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide has a molecular weight of 505.03 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 10323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).