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

C23H29F2N3O2 — CID 9451586

IUPAC(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1F
InChIInChI=1S/C23H29F2N3O2/c1-17(23(29)26(2)15-18-5-4-6-20(24)13-18)28-11-9-27(10-12-28)16-19-7-8-22(30-3)21(25)14-19/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m0/s1
InChIKeyRSPKLBBPOPITMN-KRWDZBQOSA-N
MW417.50 g/mol
LogP3.14
Rot. Bonds7

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

(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 9451586) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID9451586
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1F
InChIInChI=1S/C23H29F2N3O2/c1-17(23(29)26(2)15-18-5-4-6-20(24)13-18)28-11-9-27(10-12-28)16-19-7-8-22(30-3)21(25)14-19/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m0/s1
InChIKeyRSPKLBBPOPITMN-KRWDZBQOSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8721373
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CID 8546713
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide
CID 86879216
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CID 42935596
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
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CID 62310279
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propanamide
CID 86959410
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 110884207
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119918143
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 9451586) is (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is COc1ccc(CN2CCN([C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1F.
What is the InChIKey of (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is RSPKLBBPOPITMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-17(23(29)26(2)15-18-5-4-6-20(24)13-18)28-11-9-27(10-12-28)16-19-7-8-22(30-3)21(25)14-19/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 417.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 9451586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).