ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C23H21F4N5O3S — CID 118630441

IUPACethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C23H21F4N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33)
InChIKeyXZCOBQKIARELMU-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.79
Rot. Bonds6

About ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630441) has the molecular formula C23H21F4N5O3S and a molecular weight of 523.51 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118630441
Molecular FormulaC23H21F4N5O3S
Molecular Weight523.51 g/mol
Exact Mass523.13
IUPAC Nameethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C23H21F4N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33)
InChIKeyXZCOBQKIARELMU-UHFFFAOYSA-N
XLogP4.79
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630441) is ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is XZCOBQKIARELMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33).
What are the key properties of ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 523.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).