N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide

C19H28FN3O2S — CID 171387878

IUPACN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
SMILESCSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C
InChIInChI=1S/C19H28FN3O2S/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25)/t15-,16+/m1/s1
InChIKeyGOTZOLKWLLPDDR-CVEARBPZSA-N
MW381.52 g/mol
LogP1.82
Rot. Bonds9

About N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide

N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide (PubChem CID 171387878) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
PubChem CID171387878
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
SMILESCSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C
InChIInChI=1S/C19H28FN3O2S/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25)/t15-,16+/m1/s1
InChIKeyGOTZOLKWLLPDDR-CVEARBPZSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
CID 171992221
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 166620548
N-[2-(2-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371407
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
N-[2-(2-methoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112766496
2-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 78792118
methyl 2-[(2R,5S)-5-[[[2-(2-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 165421380
N-[2-(2-fluorophenyl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202409
formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide
CID 172911446
2-[2-(2-fluorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000124
N-[2-(2-fluorophenyl)ethyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxamide
CID 55778984

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide (CID 171387878) is N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide is CSCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2F)N1C.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide?
The InChIKey is GOTZOLKWLLPDDR-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c1-23-15(7-8-16(23)12-22-19(25)13-26-2)11-18(24)21-10-9-14-5-3-4-6-17(14)20/h3-6,15-16H,7-13H2,1-2H3,(H,21,24)(H,22,25)/t15-,16+/m1/s1.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide?
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide has a molecular weight of 381.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 171387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).