tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate

C26H28ClF4N3O5 — CID 163263530

IUPACtert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28ClF4N3O5/c1-25(2,3)39-24(37)34-13-17(32-22(35)14-38-18-8-9-19(27)20(28)12-18)7-10-21(34)23(36)33-16-6-4-5-15(11-16)26(29,30)31/h4-6,8-9,11-12,17,21H,7,10,13-14H2,1-3H3,(H,32,35)(H,33,36)/t17-,21+/m0/s1
InChIKeyWMUZBPFKVFGWPI-LAUBAEHRSA-N
MW573.97 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163263530) has the molecular formula C26H28ClF4N3O5 and a molecular weight of 573.97 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID163263530
Molecular FormulaC26H28ClF4N3O5
Molecular Weight573.97 g/mol
Exact Mass573.17
IUPAC Nametert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28ClF4N3O5/c1-25(2,3)39-24(37)34-13-17(32-22(35)14-38-18-8-9-19(27)20(28)12-18)7-10-21(34)23(36)33-16-6-4-5-15(11-16)26(29,30)31/h4-6,8-9,11-12,17,21H,7,10,13-14H2,1-3H3,(H,32,35)(H,33,36)/t17-,21+/m0/s1
InChIKeyWMUZBPFKVFGWPI-LAUBAEHRSA-N
XLogP5.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175510724
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
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
CID 175510721
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(3-methoxyphenyl)piperidine-2-carboxamide
CID 175510792
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
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 (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 163263530) is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is WMUZBPFKVFGWPI-LAUBAEHRSA-N. The full InChI is InChI=1S/C26H28ClF4N3O5/c1-25(2,3)39-24(37)34-13-17(32-22(35)14-38-18-8-9-19(27)20(28)12-18)7-10-21(34)23(36)33-16-6-4-5-15(11-16)26(29,30)31/h4-6,8-9,11-12,17,21H,7,10,13-14H2,1-3H3,(H,32,35)(H,33,36)/t17-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 573.97 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163263530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).