N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide

C28H44F2N4O3S — CID 59780682

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide
SMILESCCN(C(=O)CC1CCCN1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C28H44F2N4O3S/c1-3-34(28(35)20-25-5-4-11-31-25)26-8-12-32(13-9-26)14-10-27(22-17-23(29)19-24(30)18-22)21-6-15-33(16-7-21)38(2,36)37/h17-19,21,25-27,31H,3-16,20H2,1-2H3/t25?,27-/m1/s1
InChIKeyYJDYWQAQBQWWKE-ZCJYOONXSA-N
MW554.75 g/mol
LogP3.57
Rot. Bonds10

About N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide (PubChem CID 59780682) has the molecular formula C28H44F2N4O3S and a molecular weight of 554.75 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide
PubChem CID59780682
Molecular FormulaC28H44F2N4O3S
Molecular Weight554.75 g/mol
Exact Mass554.31
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide
SMILESCCN(C(=O)CC1CCCN1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C28H44F2N4O3S/c1-3-34(28(35)20-25-5-4-11-31-25)26-8-12-32(13-9-26)14-10-27(22-17-23(29)19-24(30)18-22)21-6-15-33(16-7-21)38(2,36)37/h17-19,21,25-27,31H,3-16,20H2,1-2H3/t25?,27-/m1/s1
InChIKeyYJDYWQAQBQWWKE-ZCJYOONXSA-N
XLogP3.57
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240019
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylmethanesulfonamide
CID 49862425
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylmethanesulfonamide
CID 49862478
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3241319
N-(1-methylsulfonylpiperidin-4-yl)-2-phenylpentanamide
CID 42949877
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(4-fluorophenyl)acetamide
CID 91910996
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-2-(3-fluorophenyl)acetamide
CID 91923093
1'-(ethylsulfonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide
CID 70766209
N~4~-(1-benzyl-4-piperidyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 71837142
[3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 16668549

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide (CID 59780682) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide is CCN(C(=O)CC1CCCN1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide?
The InChIKey is YJDYWQAQBQWWKE-ZCJYOONXSA-N. The full InChI is InChI=1S/C28H44F2N4O3S/c1-3-34(28(35)20-25-5-4-11-31-25)26-8-12-32(13-9-26)14-10-27(22-17-23(29)19-24(30)18-22)21-6-15-33(16-7-21)38(2,36)37/h17-19,21,25-27,31H,3-16,20H2,1-2H3/t25?,27-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide has a molecular weight of 554.75 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide is sourced from PubChem (CID 59780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).