(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide

C23H29FN4O2 — CID 9435301

IUPAC(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-5-4-6-21(17(16)2)26-22(29)15-27-11-13-28(14-12-27)18(3)23(30)25-20-9-7-19(24)8-10-20/h4-10,18H,11-15H2,1-3H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyPJHHYQPRKZYNDK-SFHVURJKSA-N
MW412.51 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide

(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9435301) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9435301
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-5-4-6-21(17(16)2)26-22(29)15-27-11-13-28(14-12-27)18(3)23(30)25-20-9-7-19(24)8-10-20/h4-10,18H,11-15H2,1-3H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyPJHHYQPRKZYNDK-SFHVURJKSA-N
XLogP3.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2S)-N-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8711915
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8694603
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide
CID 9435295
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932124
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55364731
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-methylpropanamide
CID 30620685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide (CID 9435301) is (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide is Cc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1C.
What is the InChIKey of (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is PJHHYQPRKZYNDK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-16-5-4-6-21(17(16)2)26-22(29)15-27-11-13-28(14-12-27)18(3)23(30)25-20-9-7-19(24)8-10-20/h4-10,18H,11-15H2,1-3H3,(H,25,30)(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 412.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9435301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).