2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C29H31F4N3O4 — CID 118958146

IUPAC2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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(NCC4CCCC4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H31F4N3O4/c1-18(29(31,32)33)35(16-20-6-8-22(30)9-7-20)25(37)17-36-26(38)28(40-27(36)39)13-12-21-14-23(10-11-24(21)28)34-15-19-4-2-3-5-19/h6-11,14,18-19,34H,2-5,12-13,15-17H2,1H3/t18-,28+/m0/s1
InChIKeyKYBIYARHMUXPGW-XDBZFTIUSA-N
MW561.58 g/mol
LogP5.53
Rot. Bonds8

About 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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 118958146) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118958146
Molecular FormulaC29H31F4N3O4
Molecular Weight561.58 g/mol
Exact Mass561.23
IUPAC Name2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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(NCC4CCCC4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C29H31F4N3O4/c1-18(29(31,32)33)35(16-20-6-8-22(30)9-7-20)25(37)17-36-26(38)28(40-27(36)39)13-12-21-14-23(10-11-24(21)28)34-15-19-4-2-3-5-19/h6-11,14,18-19,34H,2-5,12-13,15-17H2,1H3/t18-,28+/m0/s1
InChIKeyKYBIYARHMUXPGW-XDBZFTIUSA-N
XLogP5.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide with MolForge

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Related Compounds

2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957128
2-[(3R)-6-(2,2-dimethylhydrazinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 166938628
2-amino-N-[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]acetamide
CID 118957502
2-[(3R)-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957432
N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 171904153
2-amino-2-cyclopropyl-N-[3-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]acetamide
CID 135205892
N-[3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]azetidine-3-carboxamide
CID 118957797
[1-[[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 118956803
2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118956782
2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118956971
N-[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]pyridine-4-carboxamide
CID 118957874
2-[(3R)-6-[[2-(dimethylsulfamoyl)acetyl]amino]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 134327322

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118958146) is 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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(NCC4CCCC4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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 KYBIYARHMUXPGW-XDBZFTIUSA-N. The full InChI is InChI=1S/C29H31F4N3O4/c1-18(29(31,32)33)35(16-20-6-8-22(30)9-7-20)25(37)17-36-26(38)28(40-27(36)39)13-12-21-14-23(10-11-24(21)28)34-15-19-4-2-3-5-19/h6-11,14,18-19,34H,2-5,12-13,15-17H2,1H3/t18-,28+/m0/s1.
What are the key properties of 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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 561.58 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-(cyclopentylmethylamino)-2',4'-dioxospiro[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 118958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).