4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H23F2N3O4 — CID 122024888

IUPAC4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C19H23F2N3O4/c20-13-3-6-15(16(21)11-13)17(25)23-7-9-24(10-8-23)19(28)22-14-4-1-12(2-5-14)18(26)27/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,22,28)(H,26,27)
InChIKeyOTROWWKQPLLDPX-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.08
Rot. Bonds3

About 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024888) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024888
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C19H23F2N3O4/c20-13-3-6-15(16(21)11-13)17(25)23-7-9-24(10-8-23)19(28)22-14-4-1-12(2-5-14)18(26)27/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,22,28)(H,26,27)
InChIKeyOTROWWKQPLLDPX-UHFFFAOYSA-N
XLogP2.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]propanamide
CID 108562134
4-[[4-(4-chlorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025175
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108560102
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559484
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108562910
N-[2-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 108559772
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024888) is 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OTROWWKQPLLDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c20-13-3-6-15(16(21)11-13)17(25)23-7-9-24(10-8-23)19(28)22-14-4-1-12(2-5-14)18(26)27/h3,6,11-12,14H,1-2,4-5,7-10H2,(H,22,28)(H,26,27).
What are the key properties of 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).