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

C22H27F2N3O3 — CID 10112786

IUPAC2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESC[C@H]1CN(CC(=O)Nc2ccc(F)cc2)CCN1C[C@@H](O)COc1ccccc1F
InChIInChI=1S/C22H27F2N3O3/c1-16-12-26(14-22(29)25-18-8-6-17(23)7-9-18)10-11-27(16)13-19(28)15-30-21-5-3-2-4-20(21)24/h2-9,16,19,28H,10-15H2,1H3,(H,25,29)/t16-,19+/m0/s1
InChIKeyGDJKMZRCEJAGSM-QFBILLFUSA-N
MW419.47 g/mol
LogP2.35
Rot. Bonds8

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

2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 10112786) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID10112786
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESC[C@H]1CN(CC(=O)Nc2ccc(F)cc2)CCN1C[C@@H](O)COc1ccccc1F
InChIInChI=1S/C22H27F2N3O3/c1-16-12-26(14-22(29)25-18-8-6-17(23)7-9-18)10-11-27(16)13-19(28)15-30-21-5-3-2-4-20(21)24/h2-9,16,19,28H,10-15H2,1H3,(H,25,29)/t16-,19+/m0/s1
InChIKeyGDJKMZRCEJAGSM-QFBILLFUSA-N
XLogP2.35
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.35
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-(3-methylsulfanylphenyl)acetamide
CID 10114632
N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
CID 69219797
2-[4-[2-(4-acetamidoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]-N-(4-acetamidophenyl)acetamide
CID 55627394
2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 175454236
(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-(4-fluorophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975542
N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
CID 20754885
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)acetamide
CID 703778

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 10112786) is 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide is C[C@H]1CN(CC(=O)Nc2ccc(F)cc2)CCN1C[C@@H](O)COc1ccccc1F.
What is the InChIKey of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is GDJKMZRCEJAGSM-QFBILLFUSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-16-12-26(14-22(29)25-18-8-6-17(23)7-9-18)10-11-27(16)13-19(28)15-30-21-5-3-2-4-20(21)24/h2-9,16,19,28H,10-15H2,1H3,(H,25,29)/t16-,19+/m0/s1.
What are the key properties of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 419.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 10112786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).