2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide

C16H15F3N2O2 — CID 58631191

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccncc2)cc1)C(F)F
InChIInChI=1S/C16H15F3N2O2/c17-9-13(21-16(23)15(18)19)14(22)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-8,13-15,22H,9H2,(H,21,23)/t13-,14-/m1/s1
InChIKeyBNAGLJHGKFABCU-ZIAGYGMSSA-N
MW324.30 g/mol
LogP2.50
Rot. Bonds6

About 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide (PubChem CID 58631191) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide
PubChem CID58631191
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccncc2)cc1)C(F)F
InChIInChI=1S/C16H15F3N2O2/c17-9-13(21-16(23)15(18)19)14(22)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-8,13-15,22H,9H2,(H,21,23)/t13-,14-/m1/s1
InChIKeyBNAGLJHGKFABCU-ZIAGYGMSSA-N
XLogP2.50
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide (CID 58631191) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccncc2)cc1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide?
The InChIKey is BNAGLJHGKFABCU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-9-13(21-16(23)15(18)19)14(22)12-3-1-10(2-4-12)11-5-7-20-8-6-11/h1-8,13-15,22H,9H2,(H,21,23)/t13-,14-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide has a molecular weight of 324.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-4-ylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 58631191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).