N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide

C18H28FN3O2 — CID 95602098

IUPACN-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
SMILESC[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cccc(F)c2)C[C@@H]1C
InChIInChI=1S/C18H28FN3O2/c1-14-10-21(7-8-22(14)11-15(2)23)13-18(24)20(3)12-16-5-4-6-17(19)9-16/h4-6,9,14-15,23H,7-8,10-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyNRCIFQNQLYLAOP-LSDHHAIUSA-N
MW337.44 g/mol
LogP1.17
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide

N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide (PubChem CID 95602098) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
PubChem CID95602098
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
SMILESC[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cccc(F)c2)C[C@@H]1C
InChIInChI=1S/C18H28FN3O2/c1-14-10-21(7-8-22(14)11-15(2)23)13-18(24)20(3)12-16-5-4-6-17(19)9-16/h4-6,9,14-15,23H,7-8,10-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyNRCIFQNQLYLAOP-LSDHHAIUSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylacetamide
CID 95326255
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 95766566
N-benzyl-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 56802282
2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 56802208
N-(3-fluorophenyl)-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433653
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
2-(1,3-dioxoisoindol-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 26292160
2-[[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 56810268
N-(2-cyanopropan-2-yl)-2-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
CID 100838924
N-[(3-fluorophenyl)methyl]-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 56802736
N-[(3-fluorophenyl)methyl]-N-methyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95610060

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide (CID 95602098) is N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide is C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cccc(F)c2)C[C@@H]1C.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The InChIKey is NRCIFQNQLYLAOP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-14-10-21(7-8-22(14)11-15(2)23)13-18(24)20(3)12-16-5-4-6-17(19)9-16/h4-6,9,14-15,23H,7-8,10-13H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide has a molecular weight of 337.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 95602098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).