N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide

C24H29FN4O3 — CID 60517261

IUPACN-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C24H29FN4O3/c1-16-11-17(2)13-19(12-16)24(32)26-15-22(30)29-9-7-28(8-10-29)18(3)23(31)27-21-6-4-5-20(25)14-21/h4-6,11-14,18H,7-10,15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZBPMQYCHQRWRKL-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.34
Rot. Bonds6

About N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide

N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 60517261) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID60517261
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC NameN-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C24H29FN4O3/c1-16-11-17(2)13-19(12-16)24(32)26-15-22(30)29-9-7-28(8-10-29)18(3)23(31)27-21-6-4-5-20(25)14-21/h4-6,11-14,18H,7-10,15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZBPMQYCHQRWRKL-UHFFFAOYSA-N
XLogP2.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60555488
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 55820059
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55841512

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide (CID 60517261) is N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is ZBPMQYCHQRWRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-16-11-17(2)13-19(12-16)24(32)26-15-22(30)29-9-7-28(8-10-29)18(3)23(31)27-21-6-4-5-20(25)14-21/h4-6,11-14,18H,7-10,15H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide?
N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 440.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 60517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).