4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid

C16H22F3N5O3 — CID 2796297

IUPAC4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N5O3/c17-16(18,19)12-4-6-21-15(22-12)24-10-8-23(9-11-24)7-1-5-20-13(25)2-3-14(26)27/h4,6H,1-3,5,7-11H2,(H,20,25)(H,26,27)
InChIKeyYAQYUMNVWQKTSB-UHFFFAOYSA-N
MW389.38 g/mol
LogP0.99
Rot. Bonds8

About 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid

4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid (PubChem CID 2796297) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid
PubChem CID2796297
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N5O3/c17-16(18,19)12-4-6-21-15(22-12)24-10-8-23(9-11-24)7-1-5-20-13(25)2-3-14(26)27/h4,6H,1-3,5,7-11H2,(H,20,25)(H,26,27)
InChIKeyYAQYUMNVWQKTSB-UHFFFAOYSA-N
XLogP0.99
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid (CID 2796297) is 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid is O=C(O)CCC(=O)NCCCN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid?
The InChIKey is YAQYUMNVWQKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c17-16(18,19)12-4-6-21-15(22-12)24-10-8-23(9-11-24)7-1-5-20-13(25)2-3-14(26)27/h4,6H,1-3,5,7-11H2,(H,20,25)(H,26,27).
What are the key properties of 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid?
4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid has a molecular weight of 389.38 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid is sourced from PubChem (CID 2796297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).