(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

C23H28FN3O3S — CID 124817134

IUPAC(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-26-16-18(23(28)25-20-9-7-19(24)8-10-20)15-22(26)17-11-13-27(14-12-17)31(29,30)21-5-3-2-4-6-21/h2-10,17-18,22H,11-16H2,1H3,(H,25,28)/t18-,22-/m0/s1
InChIKeyKIQVMJBAZSLZHP-AVRDEDQJSA-N
MW445.56 g/mol
LogP3.19
Rot. Bonds5

About (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 124817134) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID124817134
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-26-16-18(23(28)25-20-9-7-19(24)8-10-20)15-22(26)17-11-13-27(14-12-17)31(29,30)21-5-3-2-4-6-21/h2-10,17-18,22H,11-16H2,1H3,(H,25,28)/t18-,22-/m0/s1
InChIKeyKIQVMJBAZSLZHP-AVRDEDQJSA-N
XLogP3.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 46956842
(3R,5R)-N-(4-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607838
N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956837
N-(4-acetylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 4205224
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
N-(4-fluorophenyl)-1-methyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956843
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565446
(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565447
N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956838
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 93240238

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide (CID 124817134) is (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide is CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is KIQVMJBAZSLZHP-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-26-16-18(23(28)25-20-9-7-19(24)8-10-20)15-22(26)17-11-13-27(14-12-17)31(29,30)21-5-3-2-4-6-21/h2-10,17-18,22H,11-16H2,1H3,(H,25,28)/t18-,22-/m0/s1.
What are the key properties of (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide?
(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 124817134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).