N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

C17H23F2N3O3S — CID 55892029

IUPACN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)22-8-4-12(5-9-22)17(23)20-13-10-14(18)16(15(19)11-13)21-6-2-3-7-21/h10-12H,2-9H2,1H3,(H,20,23)
InChIKeyHWEYAFLGNTUWDJ-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.18
Rot. Bonds4

About N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 55892029) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID55892029
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3S/c1-26(24,25)22-8-4-12(5-9-22)17(23)20-13-10-14(18)16(15(19)11-13)21-6-2-3-7-21/h10-12H,2-9H2,1H3,(H,20,23)
InChIKeyHWEYAFLGNTUWDJ-UHFFFAOYSA-N
XLogP2.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55837185
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603263
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 26052656
(3S)-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 52511309
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 36822947
1-methylsulfonyl-N-(4-pyrrol-1-ylphenyl)piperidine-4-carboxamide
CID 110726347
N-[2-(dimethylamino)pyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122297890
N-(1-methyl-2,3-dihydroindol-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729349
N-(1H-indol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110730828
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 55892029) is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)CC1.
What is the InChIKey of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is HWEYAFLGNTUWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c1-26(24,25)22-8-4-12(5-9-22)17(23)20-13-10-14(18)16(15(19)11-13)21-6-2-3-7-21/h10-12H,2-9H2,1H3,(H,20,23).
What are the key properties of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55892029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).