tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate

C17H24F3N3O4 — CID 171790633

IUPACtert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate
SMILESCOC[C@@H](NC(=O)CCC(F)(F)F)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-13-9-11(6-8-21-13)12(10-26-4)22-14(24)5-7-17(18,19)20/h6,8-9,12H,5,7,10H2,1-4H3,(H,22,24)(H,21,23,25)/t12-/m1/s1
InChIKeyRIWAQSKLRSRCLA-GFCCVEGCSA-N
MW391.39 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate (PubChem CID 171790633) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate
PubChem CID171790633
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate
SMILESCOC[C@@H](NC(=O)CCC(F)(F)F)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-13-9-11(6-8-21-13)12(10-26-4)22-14(24)5-7-17(18,19)20/h6,8-9,12H,5,7,10H2,1-4H3,(H,22,24)(H,21,23,25)/t12-/m1/s1
InChIKeyRIWAQSKLRSRCLA-GFCCVEGCSA-N
XLogP3.57
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 171791048
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
CID 171791040
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
methyl N-(4-propan-2-yl-2-pyridinyl)carbamate
CID 168928521
tert-butyl N-[3-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]-N-methylcarbamate
CID 169053084
tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
CID 11712544
tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 99646792
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate (CID 171790633) is tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate is COC[C@@H](NC(=O)CCC(F)(F)F)c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate?
The InChIKey is RIWAQSKLRSRCLA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-13-9-11(6-8-21-13)12(10-26-4)22-14(24)5-7-17(18,19)20/h6,8-9,12H,5,7,10H2,1-4H3,(H,22,24)(H,21,23,25)/t12-/m1/s1.
What are the key properties of tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate has a molecular weight of 391.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1S)-2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171790633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).