tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate

C24H26ClF4N5O5 — CID 175510724

IUPACtert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C24H26ClF4N5O5/c1-23(2,3)39-22(37)34-11-13(31-20(35)12-38-14-5-6-15(25)16(26)8-14)4-7-17(34)21(36)33-19-10-30-9-18(32-19)24(27,28)29/h5-6,8-10,13,17H,4,7,11-12H2,1-3H3,(H,31,35)(H,32,33,36)
InChIKeyVCVFWTSZKHWSFA-UHFFFAOYSA-N
MW575.95 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 175510724) has the molecular formula C24H26ClF4N5O5 and a molecular weight of 575.95 g/mol. Its IUPAC name is tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID175510724
Molecular FormulaC24H26ClF4N5O5
Molecular Weight575.95 g/mol
Exact Mass575.16
IUPAC Nametert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C24H26ClF4N5O5/c1-23(2,3)39-22(37)34-11-13(31-20(35)12-38-14-5-6-15(25)16(26)8-14)4-7-17(34)21(36)33-19-10-30-9-18(32-19)24(27,28)29/h5-6,8-10,13,17H,4,7,11-12H2,1-3H3,(H,31,35)(H,32,33,36)
InChIKeyVCVFWTSZKHWSFA-UHFFFAOYSA-N
XLogP4.19
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
CID 175510721
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 163263586
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 175510690
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 175510704
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
(2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-2-pyridinyl]piperidine-2-carboxamide
CID 163263500
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate (CID 175510724) is tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VCVFWTSZKHWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N5O5/c1-23(2,3)39-22(37)34-11-13(31-20(35)12-38-14-5-6-15(25)16(26)8-14)4-7-17(34)21(36)33-19-10-30-9-18(32-19)24(27,28)29/h5-6,8-10,13,17H,4,7,11-12H2,1-3H3,(H,31,35)(H,32,33,36).
What are the key properties of tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 575.95 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175510724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).