4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

C21H23F2N3O3 — CID 86707361

IUPAC4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C21H23F2N3O3/c1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyBRCZKOAZCVSKRY-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.19
Rot. Bonds4

About 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 86707361) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID86707361
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C21H23F2N3O3/c1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyBRCZKOAZCVSKRY-UHFFFAOYSA-N
XLogP4.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 86707361) is 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is BRCZKOAZCVSKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 403.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 86707361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).