1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C22H22F3N5O3 — CID 167443006

IUPAC1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c2ccccc12)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O3/c1-14(10-15-11-26-19(31)18-5-3-2-4-17(15)18)33-21(32)30-8-6-29(7-9-30)20-27-12-16(13-28-20)22(23,24)25/h2-5,11-14H,6-10H2,1H3,(H,26,31)
InChIKeyZXNWJQSPTOCPCH-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.23
Rot. Bonds4

About 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167443006) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167443006
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c2ccccc12)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O3/c1-14(10-15-11-26-19(31)18-5-3-2-4-17(15)18)33-21(32)30-8-6-29(7-9-30)20-27-12-16(13-28-20)22(23,24)25/h2-5,11-14H,6-10H2,1H3,(H,26,31)
InChIKeyZXNWJQSPTOCPCH-UHFFFAOYSA-N
XLogP3.23
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442818
5-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171492820
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one
CID 169220005
1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate
CID 175531130
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
CID 169220192
5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
CID 175517664
5-[1,1,1-trifluoro-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-2H-phthalazin-1-one
CID 165392704
4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219630

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167443006) is 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CC(Cc1c[nH]c(=O)c2ccccc12)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZXNWJQSPTOCPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-14(10-15-11-26-19(31)18-5-3-2-4-17(15)18)33-21(32)30-8-6-29(7-9-30)20-27-12-16(13-28-20)22(23,24)25/h2-5,11-14H,6-10H2,1H3,(H,26,31).
What are the key properties of 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167443006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).