1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone

C27H27FN2O4 — CID 124975618

IUPAC1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C(C)=O)cc1
InChIInChI=1S/C27H27FN2O4/c1-19(31)30-14-13-29(17-26(30)21-9-11-24(33-2)12-10-21)27(32)22-6-4-8-25(16-22)34-18-20-5-3-7-23(28)15-20/h3-12,15-16,26H,13-14,17-18H2,1-2H3/t26-/m0/s1
InChIKeyKZGWHONOYFXPLY-SANMLTNESA-N
MW462.52 g/mol
LogP4.46
Rot. Bonds6

About 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone

1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 124975618) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID124975618
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C(C)=O)cc1
InChIInChI=1S/C27H27FN2O4/c1-19(31)30-14-13-29(17-26(30)21-9-11-24(33-2)12-10-21)27(32)22-6-4-8-25(16-22)34-18-20-5-3-7-23(28)15-20/h3-12,15-16,26H,13-14,17-18H2,1-2H3/t26-/m0/s1
InChIKeyKZGWHONOYFXPLY-SANMLTNESA-N
XLogP4.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-(3-fluorobenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 124991694
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074
1-[(2S)-4-[3-(2-morpholin-4-ylethoxy)benzoyl]-2-phenylpiperazin-1-yl]ethanone
CID 129454849
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-[3-[(3-fluorophenyl)methoxy]phenyl]methanone
CID 124952617
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 124975618) is 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C(C)=O)cc1.
What is the InChIKey of 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is KZGWHONOYFXPLY-SANMLTNESA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-19(31)30-14-13-29(17-26(30)21-9-11-24(33-2)12-10-21)27(32)22-6-4-8-25(16-22)34-18-20-5-3-7-23(28)15-20/h3-12,15-16,26H,13-14,17-18H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone?
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 462.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 124975618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).