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

C27H26F4N4O5 — CID 118957797

IUPACN-[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
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4CNC4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C27H26F4N4O5/c1-15(27(29,30)31)34(13-16-2-4-19(28)5-3-16)22(36)14-35-24(38)26(40-25(35)39)9-8-17-10-20(6-7-21(17)26)33-23(37)18-11-32-12-18/h2-7,10,15,18,32H,8-9,11-14H2,1H3,(H,33,37)/t15-,26?/m0/s1
InChIKeyBKEMDVHVDNSTRM-DKJAIQOISA-N
MW562.52 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 118957797) has the molecular formula C27H26F4N4O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118957797
Molecular FormulaC27H26F4N4O5
Molecular Weight562.52 g/mol
Exact Mass562.18
IUPAC NameN-[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
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4CNC4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C27H26F4N4O5/c1-15(27(29,30)31)34(13-16-2-4-19(28)5-3-16)22(36)14-35-24(38)26(40-25(35)39)9-8-17-10-20(6-7-21(17)26)33-23(37)18-11-32-12-18/h2-7,10,15,18,32H,8-9,11-14H2,1H3,(H,33,37)/t15-,26?/m0/s1
InChIKeyBKEMDVHVDNSTRM-DKJAIQOISA-N
XLogP3.08
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4CNC4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BKEMDVHVDNSTRM-DKJAIQOISA-N. The full InChI is InChI=1S/C27H26F4N4O5/c1-15(27(29,30)31)34(13-16-2-4-19(28)5-3-16)22(36)14-35-24(38)26(40-25(35)39)9-8-17-10-20(6-7-21(17)26)33-23(37)18-11-32-12-18/h2-7,10,15,18,32H,8-9,11-14H2,1H3,(H,33,37)/t15-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118957797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).