tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate

C21H28ClF3N2O4 — CID 175360368

IUPACtert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H28ClF3N2O4/c1-12(13-6-8-27(9-7-13)19(29)31-20(2,3)4)26-16-11-14(18(28)30-5)10-15(17(16)22)21(23,24)25/h10-13,26H,6-9H2,1-5H3
InChIKeyWSJHMODMFJNGQH-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate (PubChem CID 175360368) has the molecular formula C21H28ClF3N2O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
PubChem CID175360368
Molecular FormulaC21H28ClF3N2O4
Molecular Weight464.91 g/mol
Exact Mass464.17
IUPAC Nametert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H28ClF3N2O4/c1-12(13-6-8-27(9-7-13)19(29)31-20(2,3)4)26-16-11-14(18(28)30-5)10-15(17(16)22)21(23,24)25/h10-13,26H,6-9H2,1-5H3
InChIKeyWSJHMODMFJNGQH-UHFFFAOYSA-N
XLogP5.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
CID 166746121
tert-butyl 4-[2-[5-ethoxycarbonyl-2-(trifluoromethyl)anilino]propyl]piperidine-1-carboxylate
CID 156761348
4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745885
tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
CID 156761240
methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
CID 166745700
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate (CID 175360368) is tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate is COC(=O)c1cc(NC(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate?
The InChIKey is WSJHMODMFJNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N2O4/c1-12(13-6-8-27(9-7-13)19(29)31-20(2,3)4)26-16-11-14(18(28)30-5)10-15(17(16)22)21(23,24)25/h10-13,26H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 175360368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).