N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone

C39H38F12N6O4 — CID 158781930

About N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone (PubChem CID 158781930) has the molecular formula C39H38F12N6O4 and a molecular weight of 882.75 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
• PubChem CID: 158781930
• Molecular Formula: C39H38F12N6O4
• Molecular Weight: 882.75 g/mol
• Exact Mass: 882.28
• IUPAC Name: N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone
• SMILES: CC1(C)O[C@H](c2ccc(-c3ccc(C(N)C(F)(F)F)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.NC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F
• InChI: InChI=1S/C21H21F6N3O2.C18H17F6N3O2/c1-20(2)30(19(31)18(23)24)15(9-22)16(32-20)12-5-3-11(4-6-12)13-7-8-14(29-10-13)17(28)21(25,26)27;19-7-13(27-17(29)16(20)21)14(28)10-3-1-9(2-4-10)11-5-6-12(26-8-11)15(25)18(22,23)24/h3-8,10,15-18H,9,28H2,1-2H3;1-6,8,13-16,28H,7,25H2,(H,27,29)/t15-,16-,17?;13-,14-,15?/m11/s1
• InChIKey: IREOHYZJHMEIRX-BLLIETBNSA-N
• XLogP: 7.61
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.75
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?

The IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone (CID 158781930) is N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone.

What is the SMILES notation for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?

The canonical SMILES for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone is CC1(C)O[C@H](c2ccc(-c3ccc(C(N)C(F)(F)F)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.NC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F.

What is the InChIKey of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?

The InChIKey is IREOHYZJHMEIRX-BLLIETBNSA-N. The full InChI is InChI=1S/C21H21F6N3O2.C18H17F6N3O2/c1-20(2)30(19(31)18(23)24)15(9-22)16(32-20)12-5-3-11(4-6-12)13-7-8-14(29-10-13)17(28)21(25,26)27;19-7-13(27-17(29)16(20)21)14(28)10-3-1-9(2-4-10)11-5-6-12(26-8-11)15(25)18(22,23)24/h3-8,10,15-18H,9,28H2,1-2H3;1-6,8,13-16,28H,7,25H2,(H,27,29)/t15-,16-,17?;13-,14-,15?/m11/s1.

What are the key properties of N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone?

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone has a molecular weight of 882.75 g/mol, XLogP of 7.61, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 158781930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).