(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide

C19H28FN3O3S — CID 91910123

IUPAC(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)C[C@H]1C1CCN(C)CC1
InChIInChI=1S/C19H28FN3O3S/c1-13-10-15(4-5-18(13)20)27(25,26)23-11-16(17(12-23)19(24)21-2)14-6-8-22(3)9-7-14/h4-5,10,14,16-17H,6-9,11-12H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyKNZZIIISAINQGF-DLBZAZTESA-N
MW397.52 g/mol
LogP1.46
Rot. Bonds4

About (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 91910123) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID91910123
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)C[C@H]1C1CCN(C)CC1
InChIInChI=1S/C19H28FN3O3S/c1-13-10-15(4-5-18(13)20)27(25,26)23-11-16(17(12-23)19(24)21-2)14-6-8-22(3)9-7-14/h4-5,10,14,16-17H,6-9,11-12H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyKNZZIIISAINQGF-DLBZAZTESA-N
XLogP1.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide (CID 91910123) is (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)C[C@H]1C1CCN(C)CC1.
What is the InChIKey of (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is KNZZIIISAINQGF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-13-10-15(4-5-18(13)20)27(25,26)23-11-16(17(12-23)19(24)21-2)14-6-8-22(3)9-7-14/h4-5,10,14,16-17H,6-9,11-12H2,1-3H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91910123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).