1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid

C18H22F3N7O4 — CID 175531062

IUPAC1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid
SMILESCC(Cn1ccn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1=O)NC(=O)O
InChIInChI=1S/C18H22F3N7O4/c1-12(24-16(30)31)10-27-6-7-28(17(27)32)11-14(29)25-2-4-26(5-3-25)15-22-8-13(9-23-15)18(19,20)21/h6-9,12,24H,2-5,10-11H2,1H3,(H,30,31)
InChIKeyFNUSYQBXZOUCCH-UHFFFAOYSA-N
MW457.41 g/mol
LogP0.46
Rot. Bonds6

About 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid

1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid (PubChem CID 175531062) has the molecular formula C18H22F3N7O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid
PubChem CID175531062
Molecular FormulaC18H22F3N7O4
Molecular Weight457.41 g/mol
Exact Mass457.17
IUPAC Name1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid
SMILESCC(Cn1ccn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1=O)NC(=O)O
InChIInChI=1S/C18H22F3N7O4/c1-12(24-16(30)31)10-27-6-7-28(17(27)32)11-14(29)25-2-4-26(5-3-25)15-22-8-13(9-23-15)18(19,20)21/h6-9,12,24H,2-5,10-11H2,1H3,(H,30,31)
InChIKeyFNUSYQBXZOUCCH-UHFFFAOYSA-N
XLogP0.46
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid?
The IUPAC name of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid (CID 175531062) is 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid.
What is the SMILES notation for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid?
The canonical SMILES for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid is CC(Cn1ccn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1=O)NC(=O)O.
What is the InChIKey of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid?
The InChIKey is FNUSYQBXZOUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O4/c1-12(24-16(30)31)10-27-6-7-28(17(27)32)11-14(29)25-2-4-26(5-3-25)15-22-8-13(9-23-15)18(19,20)21/h6-9,12,24H,2-5,10-11H2,1H3,(H,30,31).
What are the key properties of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid?
1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid has a molecular weight of 457.41 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylcarbamic acid is sourced from PubChem (CID 175531062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).