N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide

C17H18F2N2OS — CID 129378843

IUPACN-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide
SMILESCN1CC[C@H](NC(=O)Cc2cccs2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-21-7-6-15(20-16(22)10-12-3-2-8-23-12)17(21)11-4-5-13(18)14(19)9-11/h2-5,8-9,15,17H,6-7,10H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyOXBKPUWZDKNYBK-DOTOQJQBSA-N
MW336.41 g/mol
LogP3.13
Rot. Bonds4

About N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide

N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide (PubChem CID 129378843) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide
PubChem CID129378843
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide
SMILESCN1CC[C@H](NC(=O)Cc2cccs2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-21-7-6-15(20-16(22)10-12-3-2-8-23-12)17(21)11-4-5-13(18)14(19)9-11/h2-5,8-9,15,17H,6-7,10H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyOXBKPUWZDKNYBK-DOTOQJQBSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 75394866
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,2-oxazol-3-yl)acetamide
CID 129378868
1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 132972224
(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
CID 124840939
2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 124880470
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 99850796
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
CID 97250474
2-cyclopropyl-N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyridine-4-carboxamide
CID 127904280
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 17395086
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 124778983
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 128968522
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 124778682

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide (CID 129378843) is N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide is CN1CC[C@H](NC(=O)Cc2cccs2)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide?
The InChIKey is OXBKPUWZDKNYBK-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-21-7-6-15(20-16(22)10-12-3-2-8-23-12)17(21)11-4-5-13(18)14(19)9-11/h2-5,8-9,15,17H,6-7,10H2,1H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide?
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide has a molecular weight of 336.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 129378843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).