N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C26H34FN3O5 — CID 31329370

IUPACN-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)C(C)C)c1
InChIInChI=1S/C26H34FN3O5/c1-17(2)24(28-25(31)19-13-20(33-3)15-21(14-19)34-4)26(32)30-10-8-29(9-11-30)16-18-6-7-23(35-5)22(27)12-18/h6-7,12-15,17,24H,8-11,16H2,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyZTTPBPGLVIAWAA-DEOSSOPVSA-N
MW487.57 g/mol
LogP2.95
Rot. Bonds9

About N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 31329370) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID31329370
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC NameN-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)C(C)C)c1
InChIInChI=1S/C26H34FN3O5/c1-17(2)24(28-25(31)19-13-20(33-3)15-21(14-19)34-4)26(32)30-10-8-29(9-11-30)16-18-6-7-23(35-5)22(27)12-18/h6-7,12-15,17,24H,8-11,16H2,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyZTTPBPGLVIAWAA-DEOSSOPVSA-N
XLogP2.95
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51963357
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 46422062
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 45356192

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 31329370) is N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is ZTTPBPGLVIAWAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-17(2)24(28-25(31)19-13-20(33-3)15-21(14-19)34-4)26(32)30-10-8-29(9-11-30)16-18-6-7-23(35-5)22(27)12-18/h6-7,12-15,17,24H,8-11,16H2,1-5H3,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 487.57 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 31329370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).