[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C23H25FN2O3 — CID 59676253

IUPAC[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)oc12
InChIInChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyXYAKROWZITZNFQ-HZPDHXFCSA-N
MW396.46 g/mol
LogP4.32
Rot. Bonds4

About [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 59676253) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID59676253
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)oc12
InChIInChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyXYAKROWZITZNFQ-HZPDHXFCSA-N
XLogP4.32
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 69269823
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
CID 87771415
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298456
2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69296933
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54306627
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide
CID 21100642

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 59676253) is [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is COc1cccc2cc(C(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)oc12.
What is the InChIKey of [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is XYAKROWZITZNFQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 396.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 59676253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).