N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C24H31FN4O3S — CID 58867603

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C24H31FN4O3S/c1-27(2)22-13-14-28(17-22)21-7-5-20(6-8-21)26-24(30)18-11-15-29(16-12-18)33(31,32)23-9-3-19(25)4-10-23/h3-10,18,22H,11-17H2,1-2H3,(H,26,30)
InChIKeyFABPTWZGGKEDFG-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.01
Rot. Bonds6

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 58867603) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID58867603
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C24H31FN4O3S/c1-27(2)22-13-14-28(17-22)21-7-5-20(6-8-21)26-24(30)18-11-15-29(16-12-18)33(31,32)23-9-3-19(25)4-10-23/h3-10,18,22H,11-17H2,1-2H3,(H,26,30)
InChIKeyFABPTWZGGKEDFG-UHFFFAOYSA-N
XLogP3.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 58867603) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FABPTWZGGKEDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-27(2)22-13-14-28(17-22)21-7-5-20(6-8-21)26-24(30)18-11-15-29(16-12-18)33(31,32)23-9-3-19(25)4-10-23/h3-10,18,22H,11-17H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58867603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).