tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C20H32F3N3O2 — CID 174916082

IUPACtert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)N(CCc1ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c1)C(C)C
InChIInChI=1S/C20H32F3N3O2/c1-14(2)25(15(3)4)11-9-16-8-10-24-17(12-16)26(13-20(21,22)23)18(27)28-19(5,6)7/h8,10,12,14-15H,9,11,13H2,1-7H3
InChIKeyPLLDWGDMVGZKGV-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 174916082) has the molecular formula C20H32F3N3O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID174916082
Molecular FormulaC20H32F3N3O2
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Nametert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)N(CCc1ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c1)C(C)C
InChIInChI=1S/C20H32F3N3O2/c1-14(2)25(15(3)4)11-9-16-8-10-24-17(12-16)26(13-20(21,22)23)18(27)28-19(5,6)7/h8,10,12,14-15H,9,11,13H2,1-7H3
InChIKeyPLLDWGDMVGZKGV-UHFFFAOYSA-N
XLogP5.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 167248602
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
tert-butyl N-[4-[4-(ethylcarbamoyl)-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 142616322
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate
CID 143799585
tert-butyl N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-N-methylcarbamate
CID 23150978
methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
CID 142583385
3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
CID 142583155
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 151937119
tert-butyl N-(4-bromo-2-pyridinyl)-N-(cyclopropylmethyl)carbamate
CID 131735467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 174916082) is tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)N(CCc1ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c1)C(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is PLLDWGDMVGZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N3O2/c1-14(2)25(15(3)4)11-9-16-8-10-24-17(12-16)26(13-20(21,22)23)18(27)28-19(5,6)7/h8,10,12,14-15H,9,11,13H2,1-7H3.
What are the key properties of tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 403.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 174916082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).