4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide

C23H28FN3O4 — CID 27534721

IUPAC4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1OC
InChIInChI=1S/C23H28FN3O4/c1-16(28)18-5-6-20(19(24)15-18)26-10-12-27(13-11-26)23(29)25-9-8-17-4-7-21(30-2)22(14-17)31-3/h4-7,14-15H,8-13H2,1-3H3,(H,25,29)
InChIKeyQNHOOHADYHIVSQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.12
Rot. Bonds7

About 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide

4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 27534721) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID27534721
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1OC
InChIInChI=1S/C23H28FN3O4/c1-16(28)18-5-6-20(19(24)15-18)26-10-12-27(13-11-26)23(29)25-9-8-17-4-7-21(30-2)22(14-17)31-3/h4-7,14-15H,8-13H2,1-3H3,(H,25,29)
InChIKeyQNHOOHADYHIVSQ-UHFFFAOYSA-N
XLogP3.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetyl-2-fluorophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 17407851
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891424
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
4-(3,5-dichlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 38884997
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 18144616
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113109890
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
4-(4-acetyl-2-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837390
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide (CID 27534721) is 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide is COc1ccc(CCNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1OC.
What is the InChIKey of 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is QNHOOHADYHIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-16(28)18-5-6-20(19(24)15-18)26-10-12-27(13-11-26)23(29)25-9-8-17-4-7-21(30-2)22(14-17)31-3/h4-7,14-15H,8-13H2,1-3H3,(H,25,29).
What are the key properties of 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide?
4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 27534721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).