(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid

C20H28FN3O5S — CID 139899972

IUPAC(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid
SMILESCN(C)C(=O)C1CCN(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H28FN3O5S/c1-22(2)19(25)16-9-12-24(18(13-16)20(26)27)30(28,29)23-10-7-15(8-11-23)14-3-5-17(21)6-4-14/h3-6,15-16,18H,7-13H2,1-2H3,(H,26,27)/t16?,18-/m1/s1
InChIKeyOBOBXIFBTJGVDW-UHUGOGIASA-N
MW441.53 g/mol
LogP1.50
Rot. Bonds5

About (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid

(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 139899972) has the molecular formula C20H28FN3O5S and a molecular weight of 441.53 g/mol. Its IUPAC name is (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid
PubChem CID139899972
Molecular FormulaC20H28FN3O5S
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Name(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid
SMILESCN(C)C(=O)C1CCN(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H28FN3O5S/c1-22(2)19(25)16-9-12-24(18(13-16)20(26)27)30(28,29)23-10-7-15(8-11-23)14-3-5-17(21)6-4-14/h3-6,15-16,18H,7-13H2,1-2H3,(H,26,27)/t16?,18-/m1/s1
InChIKeyOBOBXIFBTJGVDW-UHUGOGIASA-N
XLogP1.50
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(1H-pyrrol-3-yl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 18727219
(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-hydroxy-4-morpholin-4-ylsulfonylpiperazine-2-carboxamide
CID 18727150
1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 134062059
(2S)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 28784096
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443
(2R)-2-methyl-1-(4-phenylpiperidin-1-yl)sulfonylpiperidine
CID 39699146
1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid
CID 66996216
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylpiperidine
CID 134022396
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
1-(3,4-difluorobenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 110350822

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid (CID 139899972) is (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid is CN(C)C(=O)C1CCN(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is OBOBXIFBTJGVDW-UHUGOGIASA-N. The full InChI is InChI=1S/C20H28FN3O5S/c1-22(2)19(25)16-9-12-24(18(13-16)20(26)27)30(28,29)23-10-7-15(8-11-23)14-3-5-17(21)6-4-14/h3-6,15-16,18H,7-13H2,1-2H3,(H,26,27)/t16?,18-/m1/s1.
What are the key properties of (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid?
(2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 139899972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).