4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H22FN5O3 — CID 122023790

IUPAC4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C16H22FN5O3/c17-12-9-18-15(19-10-12)21-5-7-22(8-6-21)16(25)20-13-3-1-11(2-4-13)14(23)24/h9-11,13H,1-8H2,(H,20,25)(H,23,24)
InChIKeyYOZOAOPJDDVUDH-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.09
Rot. Bonds3

About 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023790) has the molecular formula C16H22FN5O3 and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023790
Molecular FormulaC16H22FN5O3
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C16H22FN5O3/c17-12-9-18-15(19-10-12)21-5-7-22(8-6-21)16(25)20-13-3-1-11(2-4-13)14(23)24/h9-11,13H,1-8H2,(H,20,25)(H,23,24)
InChIKeyYOZOAOPJDDVUDH-UHFFFAOYSA-N
XLogP1.09
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023790) is 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)CC1.
What is the InChIKey of 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YOZOAOPJDDVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O3/c17-12-9-18-15(19-10-12)21-5-7-22(8-6-21)16(25)20-13-3-1-11(2-4-13)14(23)24/h9-11,13H,1-8H2,(H,20,25)(H,23,24).
What are the key properties of 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).