6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C19H22F2N2O3 — CID 166262357

IUPAC6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CCN(c3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C19H22F2N2O3/c20-14-1-2-16(15(21)7-14)22-3-5-23(6-4-22)17(24)12-8-19(9-12)10-13(11-19)18(25)26/h1-2,7,12-13H,3-6,8-11H2,(H,25,26)
InChIKeyMMHSZBGRDOUBKY-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.50
Rot. Bonds3

About 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 166262357) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID166262357
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CCN(c3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C19H22F2N2O3/c20-14-1-2-16(15(21)7-14)22-3-5-23(6-4-22)17(24)12-8-19(9-12)10-13(11-19)18(25)26/h1-2,7,12-13H,3-6,8-11H2,(H,25,26)
InChIKeyMMHSZBGRDOUBKY-UHFFFAOYSA-N
XLogP2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one
CID 172889905
[4-(2,4-difluorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 166339714
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 155658944
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 166262357) is 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(C(=O)N1CCN(c3ccc(F)cc3F)CC1)C2.
What is the InChIKey of 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is MMHSZBGRDOUBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c20-14-1-2-16(15(21)7-14)22-3-5-23(6-4-22)17(24)12-8-19(9-12)10-13(11-19)18(25)26/h1-2,7,12-13H,3-6,8-11H2,(H,25,26).
What are the key properties of 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 364.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 166262357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).