[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid

C14H18F3N5O3 — CID 170167044

IUPAC[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid
SMILESCC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-9(20-13(24)25)6-11(23)21-2-4-22(5-3-21)12-18-7-10(8-19-12)14(15,16)17/h7-9,20H,2-6H2,1H3,(H,24,25)
InChIKeyRXKVUEJUMGJVIQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.19
Rot. Bonds4

About [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid

[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid (PubChem CID 170167044) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid
PubChem CID170167044
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid
SMILESCC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-9(20-13(24)25)6-11(23)21-2-4-22(5-3-21)12-18-7-10(8-19-12)14(15,16)17/h7-9,20H,2-6H2,1H3,(H,24,25)
InChIKeyRXKVUEJUMGJVIQ-UHFFFAOYSA-N
XLogP1.19
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid (CID 170167044) is [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid is CC(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O.
What is the InChIKey of [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is RXKVUEJUMGJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c1-9(20-13(24)25)6-11(23)21-2-4-22(5-3-21)12-18-7-10(8-19-12)14(15,16)17/h7-9,20H,2-6H2,1H3,(H,24,25).
What are the key properties of [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid?
[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 361.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 170167044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).