2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C29H25F4N5O5 — CID 118958163

IUPAC2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccnc4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H25F4N5O5/c1-17(29(31,32)33)37(15-18-4-6-20(30)7-5-18)24(39)16-38-25(40)28(43-27(38)42)11-10-19-13-21(8-9-23(19)28)35-26(41)36-22-3-2-12-34-14-22/h2-9,12-14,17H,10-11,15-16H2,1H3,(H2,35,36,41)/t17-,28+/m0/s1
InChIKeyZILNTESFEYYDKS-YMGMXPECSA-N
MW599.54 g/mol
LogP4.96
Rot. Bonds7

About 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118958163) has the molecular formula C29H25F4N5O5 and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118958163
Molecular FormulaC29H25F4N5O5
Molecular Weight599.54 g/mol
Exact Mass599.18
IUPAC Name2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccnc4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H25F4N5O5/c1-17(29(31,32)33)37(15-18-4-6-20(30)7-5-18)24(39)16-38-25(40)28(43-27(38)42)11-10-19-13-21(8-9-23(19)28)35-26(41)36-22-3-2-12-34-14-22/h2-9,12-14,17H,10-11,15-16H2,1H3,(H2,35,36,41)/t17-,28+/m0/s1
InChIKeyZILNTESFEYYDKS-YMGMXPECSA-N
XLogP4.96
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118958163) is 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccnc4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is ZILNTESFEYYDKS-YMGMXPECSA-N. The full InChI is InChI=1S/C29H25F4N5O5/c1-17(29(31,32)33)37(15-18-4-6-20(30)7-5-18)24(39)16-38-25(40)28(43-27(38)42)11-10-19-13-21(8-9-23(19)28)35-26(41)36-22-3-2-12-34-14-22/h2-9,12-14,17H,10-11,15-16H2,1H3,(H2,35,36,41)/t17-,28+/m0/s1.
What are the key properties of 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 599.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2',4'-dioxo-6-(pyridin-3-ylcarbamoylamino)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118958163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).