2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide

C35H35F4N5O5 — CID 134327268

IUPAC2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)43(20-23-7-9-26(36)10-8-23)30(45)21-44-31(46)34(49-33(44)48)14-13-25-18-28(11-12-29(25)34)41-32(47)40-27-6-4-5-24(17-27)19-42-15-2-3-16-42/h4-12,17-18,22H,2-3,13-16,19-21H2,1H3,(H2,40,41,47)/t22?,34-/m1/s1
InChIKeyDHODFUDGKHHZAX-GRPHPISSSA-N
MW681.69 g/mol
LogP6.17
Rot. Bonds9

About 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide

2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 134327268) has the molecular formula C35H35F4N5O5 and a molecular weight of 681.69 g/mol. Its IUPAC name is 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
PubChem CID134327268
Molecular FormulaC35H35F4N5O5
Molecular Weight681.69 g/mol
Exact Mass681.26
IUPAC Name2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)43(20-23-7-9-26(36)10-8-23)30(45)21-44-31(46)34(49-33(44)48)14-13-25-18-28(11-12-29(25)34)41-32(47)40-27-6-4-5-24(17-27)19-42-15-2-3-16-42/h4-12,17-18,22H,2-3,13-16,19-21H2,1H3,(H2,40,41,47)/t22?,34-/m1/s1
InChIKeyDHODFUDGKHHZAX-GRPHPISSSA-N
XLogP6.17
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The IUPAC name of 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 134327268) is 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.
What is the SMILES notation for 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The canonical SMILES for 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is CC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The InChIKey is DHODFUDGKHHZAX-GRPHPISSSA-N. The full InChI is InChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)43(20-23-7-9-26(36)10-8-23)30(45)21-44-31(46)34(49-33(44)48)14-13-25-18-28(11-12-29(25)34)41-32(47)40-27-6-4-5-24(17-27)19-42-15-2-3-16-42/h4-12,17-18,22H,2-3,13-16,19-21H2,1H3,(H2,40,41,47)/t22?,34-/m1/s1.
What are the key properties of 2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 681.69 g/mol, XLogP of 6.17, 9 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 134327268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).