2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H16F2N2O4 — CID 119182884

IUPAC2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H16F2N2O4/c17-11-2-1-3-12(18)13(11)15(22)20-6-4-19(5-7-20)14(21)9-8-10(9)16(23)24/h1-3,9-10H,4-8H2,(H,23,24)
InChIKeyLFVWFSNBLUPFHC-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.97
Rot. Bonds3

About 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 119182884) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID119182884
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H16F2N2O4/c17-11-2-1-3-12(18)13(11)15(22)20-6-4-19(5-7-20)14(21)9-8-10(9)16(23)24/h1-3,9-10H,4-8H2,(H,23,24)
InChIKeyLFVWFSNBLUPFHC-UHFFFAOYSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119307957
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119756686
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
2-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60952583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 119182884) is 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is LFVWFSNBLUPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-11-2-1-3-12(18)13(11)15(22)20-6-4-19(5-7-20)14(21)9-8-10(9)16(23)24/h1-3,9-10H,4-8H2,(H,23,24).
What are the key properties of 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorobenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119182884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).