(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide

C21H24F2N4O2 — CID 9435992

IUPAC(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24F2N4O2/c1-15(21(29)25-19-8-4-17(23)5-9-19)27-12-10-26(11-13-27)14-20(28)24-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyVFYFTCSACIQWKA-HNNXBMFYSA-N
MW402.45 g/mol
LogP2.55
Rot. Bonds6

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

(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9435992) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9435992
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24F2N4O2/c1-15(21(29)25-19-8-4-17(23)5-9-19)27-12-10-26(11-13-27)14-20(28)24-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyVFYFTCSACIQWKA-HNNXBMFYSA-N
XLogP2.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55364731
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435301
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505
(2S)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 8774340
2-[4-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435978
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933587
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide (CID 9435992) is (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is VFYFTCSACIQWKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-15(21(29)25-19-8-4-17(23)5-9-19)27-12-10-26(11-13-27)14-20(28)24-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 402.45 g/mol, XLogP of 2.55, 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-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9435992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).