(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

C20H24F2N2O4 — CID 122115025

IUPAC(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H24F2N2O4/c1-12-15(20(27)28)3-2-8-24(12)18(25)13-6-9-23(10-7-13)19(26)16-5-4-14(21)11-17(16)22/h4-5,11-13,15H,2-3,6-10H2,1H3,(H,27,28)/t12-,15-/m1/s1
InChIKeyMMRHYKWXDWOPGQ-IUODEOHRSA-N
MW394.42 g/mol
LogP2.53
Rot. Bonds3

About (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115025) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115025
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H24F2N2O4/c1-12-15(20(27)28)3-2-8-24(12)18(25)13-6-9-23(10-7-13)19(26)16-5-4-14(21)11-17(16)22/h4-5,11-13,15H,2-3,6-10H2,1H3,(H,27,28)/t12-,15-/m1/s1
InChIKeyMMRHYKWXDWOPGQ-IUODEOHRSA-N
XLogP2.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114260
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
(3-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119379144
[1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 38175445
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55879784
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119594478
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122115025) is (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MMRHYKWXDWOPGQ-IUODEOHRSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-12-15(20(27)28)3-2-8-24(12)18(25)13-6-9-23(10-7-13)19(26)16-5-4-14(21)11-17(16)22/h4-5,11-13,15H,2-3,6-10H2,1H3,(H,27,28)/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).