(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C24H32FN3O3 — CID 8721373

IUPAC(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C24H32FN3O3/c1-18(24(29)26(2)16-19-6-5-7-21(25)14-19)28-12-10-27(11-13-28)17-20-8-9-22(30-3)23(15-20)31-4/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-/m0/s1
InChIKeySKGGYOKXVLAXEO-SFHVURJKSA-N
MW429.54 g/mol
LogP3.01
Rot. Bonds8

About (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8721373) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8721373
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C24H32FN3O3/c1-18(24(29)26(2)16-19-6-5-7-21(25)14-19)28-12-10-27(11-13-28)17-20-8-9-22(30-3)23(15-20)31-4/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-/m0/s1
InChIKeySKGGYOKXVLAXEO-SFHVURJKSA-N
XLogP3.01
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8546713
N-[(3-fluorophenyl)methyl]-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-methylpropanamide
CID 42935596
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 8721161
1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 24580188
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8721373) is (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is COc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC.
What is the InChIKey of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is SKGGYOKXVLAXEO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-18(24(29)26(2)16-19-6-5-7-21(25)14-19)28-12-10-27(11-13-28)17-20-8-9-22(30-3)23(15-20)31-4/h5-9,14-15,18H,10-13,16-17H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 429.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8721373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).