ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate

C20H22F3N3O3 — CID 42576910

IUPACethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F3N3O3/c1-3-29-18(27)14-7-5-9-26(12-14)19-24-16(11-17(25-19)20(21,22)23)13-6-4-8-15(10-13)28-2/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3/t14-/m0/s1
InChIKeyGTQPFSSEYKVMBJ-AWEZNQCLSA-N
MW409.41 g/mol
LogP3.95
Rot. Bonds5

About ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 42576910) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID42576910
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Nameethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F3N3O3/c1-3-29-18(27)14-7-5-9-26(12-14)19-24-16(11-17(25-19)20(21,22)23)13-6-4-8-15(10-13)28-2/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3/t14-/m0/s1
InChIKeyGTQPFSSEYKVMBJ-AWEZNQCLSA-N
XLogP3.95
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate 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 ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 42576910) is ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is GTQPFSSEYKVMBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-3-29-18(27)14-7-5-9-26(12-14)19-24-16(11-17(25-19)20(21,22)23)13-6-4-8-15(10-13)28-2/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 42576910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).