tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate

C19H22F6N2O3 — CID 177164755

IUPACtert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(F)F)N(Cc2cc(C(F)(F)F)ccc2F)C1=O
InChIInChI=1S/C19H22F6N2O3/c1-18(2,3)30-17(29)26-13-6-7-14(15(21)22)27(16(13)28)9-10-8-11(19(23,24)25)4-5-12(10)20/h4-5,8,13-15H,6-7,9H2,1-3H3,(H,26,29)/t13-,14+/m1/s1
InChIKeyWVOYBLXFXKVMAW-KGLIPLIRSA-N
MW440.38 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 177164755) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID177164755
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nametert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(F)F)N(Cc2cc(C(F)(F)F)ccc2F)C1=O
InChIInChI=1S/C19H22F6N2O3/c1-18(2,3)30-17(29)26-13-6-7-14(15(21)22)27(16(13)28)9-10-8-11(19(23,24)25)4-5-12(10)20/h4-5,8,13-15H,6-7,9H2,1-3H3,(H,26,29)/t13-,14+/m1/s1
InChIKeyWVOYBLXFXKVMAW-KGLIPLIRSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate (CID 177164755) is tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(F)F)N(Cc2cc(C(F)(F)F)ccc2F)C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is WVOYBLXFXKVMAW-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H22F6N2O3/c1-18(2,3)30-17(29)26-13-6-7-14(15(21)22)27(16(13)28)9-10-8-11(19(23,24)25)4-5-12(10)20/h4-5,8,13-15H,6-7,9H2,1-3H3,(H,26,29)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 440.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 177164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).