pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate

C19H20F2N2O3 — CID 58506509

IUPACpyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)F)OCc1ccncc1
InChIInChI=1S/C19H20F2N2O3/c20-18(21)7-6-17(24)16(12-14-4-2-1-3-5-14)23-19(25)26-13-15-8-10-22-11-9-15/h1-5,8-11,16,18H,6-7,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyZGZUXFNMMUOMNG-INIZCTEOSA-N
MW362.38 g/mol
LogP3.53
Rot. Bonds9

About pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate

pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 58506509) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID58506509
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namepyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)F)OCc1ccncc1
InChIInChI=1S/C19H20F2N2O3/c20-18(21)7-6-17(24)16(12-14-4-2-1-3-5-14)23-19(25)26-13-15-8-10-22-11-9-15/h1-5,8-11,16,18H,6-7,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyZGZUXFNMMUOMNG-INIZCTEOSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate (CID 58506509) is pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(F)F)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is ZGZUXFNMMUOMNG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c20-18(21)7-6-17(24)16(12-14-4-2-1-3-5-14)23-19(25)26-13-15-8-10-22-11-9-15/h1-5,8-11,16,18H,6-7,12-13H2,(H,23,25)/t16-/m0/s1.
What are the key properties of pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate?
pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 362.38 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[(2S)-6,6-difluoro-3-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 58506509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).