N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide

C23H28F3N3O3 — CID 69219797

IUPACN-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
SMILESC[C@H]1CN(CC(=O)NCc2ccc(F)cc2F)CCN1C[C@@H](O)COc1ccccc1F
InChIInChI=1S/C23H28F3N3O3/c1-16-12-28(14-23(31)27-11-17-6-7-18(24)10-21(17)26)8-9-29(16)13-19(30)15-32-22-5-3-2-4-20(22)25/h2-7,10,16,19,30H,8-9,11-15H2,1H3,(H,27,31)/t16-,19+/m0/s1
InChIKeyFIJZWIYXGSFOOE-QFBILLFUSA-N
MW451.49 g/mol
LogP2.17
Rot. Bonds9

About N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide

N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide (PubChem CID 69219797) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
PubChem CID69219797
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
SMILESC[C@H]1CN(CC(=O)NCc2ccc(F)cc2F)CCN1C[C@@H](O)COc1ccccc1F
InChIInChI=1S/C23H28F3N3O3/c1-16-12-28(14-23(31)27-11-17-6-7-18(24)10-21(17)26)8-9-29(16)13-19(30)15-32-22-5-3-2-4-20(22)25/h2-7,10,16,19,30H,8-9,11-15H2,1H3,(H,27,31)/t16-,19+/m0/s1
InChIKeyFIJZWIYXGSFOOE-QFBILLFUSA-N
XLogP2.17
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 10112786
2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 10114632
2-(2,4-dimethylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 71877586
2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 56802208
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
1-(2-fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 45126222
1-(2-fluorophenoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 3659665
N-[(2-fluorophenyl)methyl]-2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045272
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
2-[(3S)-3-aminopyrrolidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 81492043
N-benzyl-2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 18138118
(2R)-1-(2-fluorophenoxy)-3-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]propan-2-ol
CID 100899686

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide (CID 69219797) is N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide is C[C@H]1CN(CC(=O)NCc2ccc(F)cc2F)CCN1C[C@@H](O)COc1ccccc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
The InChIKey is FIJZWIYXGSFOOE-QFBILLFUSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-16-12-28(14-23(31)27-11-17-6-7-18(24)10-21(17)26)8-9-29(16)13-19(30)15-32-22-5-3-2-4-20(22)25/h2-7,10,16,19,30H,8-9,11-15H2,1H3,(H,27,31)/t16-,19+/m0/s1.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide?
N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide has a molecular weight of 451.49 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 69219797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).