N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

C24H30FN3O2S — CID 42436698

IUPACN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NC[C@@H](c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C24H30FN3O2S/c25-20-5-3-19(4-6-20)21(28-12-1-2-13-28)16-26-22(29)7-10-24(11-8-23(30)27-24)15-18-9-14-31-17-18/h3-6,9,14,17,21H,1-2,7-8,10-13,15-16H2,(H,26,29)(H,27,30)/t21-,24+/m0/s1
InChIKeyXRBQKRAVTGVJJZ-XUZZJYLKSA-N
MW443.59 g/mol
LogP3.81
Rot. Bonds9

About N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide (PubChem CID 42436698) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
PubChem CID42436698
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NC[C@@H](c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C24H30FN3O2S/c25-20-5-3-19(4-6-20)21(28-12-1-2-13-28)16-26-22(29)7-10-24(11-8-23(30)27-24)15-18-9-14-31-17-18/h3-6,9,14,17,21H,1-2,7-8,10-13,15-16H2,(H,26,29)(H,27,30)/t21-,24+/m0/s1
InChIKeyXRBQKRAVTGVJJZ-XUZZJYLKSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
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N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
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N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-thiophen-2-ylpropanamide
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2-(4-fluorophenyl)-2-piperidin-1-yl-N-(thiophen-3-ylmethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide (CID 42436698) is N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide is O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NC[C@@H](c1ccc(F)cc1)N1CCCC1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide?
The InChIKey is XRBQKRAVTGVJJZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c25-20-5-3-19(4-6-20)21(28-12-1-2-13-28)16-26-22(29)7-10-24(11-8-23(30)27-24)15-18-9-14-31-17-18/h3-6,9,14,17,21H,1-2,7-8,10-13,15-16H2,(H,26,29)(H,27,30)/t21-,24+/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide?
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(2S)-5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42436698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).