2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C21H24FN3O2S — CID 56580966

IUPAC2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C21H24FN3O2S/c1-15(28-14-20(26)24-18-9-7-16(22)8-10-18)21(27)25-12-11-19(13-25)23-17-5-3-2-4-6-17/h2-10,15,19,23H,11-14H2,1H3,(H,24,26)
InChIKeyVCYAESRAAHDSAR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.60
Rot. Bonds7

About 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 56580966) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID56580966
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C21H24FN3O2S/c1-15(28-14-20(26)24-18-9-7-16(22)8-10-18)21(27)25-12-11-19(13-25)23-17-5-3-2-4-6-17/h2-10,15,19,23H,11-14H2,1H3,(H,24,26)
InChIKeyVCYAESRAAHDSAR-UHFFFAOYSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55372552
N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
CID 119546108
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51219865
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55423922
N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55683326
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
2-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 30455222
N-(4-fluorophenyl)-2-[1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanylacetamide
CID 55675683
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119478124
N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
CID 95300013
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 56580966) is 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is VCYAESRAAHDSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-15(28-14-20(26)24-18-9-7-16(22)8-10-18)21(27)25-12-11-19(13-25)23-17-5-3-2-4-6-17/h2-10,15,19,23H,11-14H2,1H3,(H,24,26).
What are the key properties of 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 56580966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).