N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide

C28H26F6N4O4 — CID 162585161

IUPACN-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide
SMILESCN1C2OC2NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3F)C(=O)C3(C(F)(F)F)CCC3)cc1C2
InChIInChI=1S/C28H26F6N4O4/c1-37-23-22(42-23)36-24(40)27(37)10-14-3-4-18(8-15(14)11-27)35-20(39)13-38(12-16-7-17(29)9-19(30)21(16)31)25(41)26(5-2-6-26)28(32,33)34/h3-4,7-9,22-23H,2,5-6,10-13H2,1H3,(H,35,39)(H,36,40)/t22?,23?,27-/m0/s1
InChIKeyCSSNIYBZGJCAPK-GMKWRKAISA-N
MW596.53 g/mol
LogP3.39
Rot. Bonds6

About N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide

N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 162585161) has the molecular formula C28H26F6N4O4 and a molecular weight of 596.53 g/mol. Its IUPAC name is N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide
PubChem CID162585161
Molecular FormulaC28H26F6N4O4
Molecular Weight596.53 g/mol
Exact Mass596.19
IUPAC NameN-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide
SMILESCN1C2OC2NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3F)C(=O)C3(C(F)(F)F)CCC3)cc1C2
InChIInChI=1S/C28H26F6N4O4/c1-37-23-22(42-23)36-24(40)27(37)10-14-3-4-18(8-15(14)11-27)35-20(39)13-38(12-16-7-17(29)9-19(30)21(16)31)25(41)26(5-2-6-26)28(32,33)34/h3-4,7-9,22-23H,2,5-6,10-13H2,1H3,(H,35,39)(H,36,40)/t22?,23?,27-/m0/s1
InChIKeyCSSNIYBZGJCAPK-GMKWRKAISA-N
XLogP3.39
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175771413
tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate
CID 142473656
N-[(3,5-difluorophenyl)methyl]-1-methyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]piperidin-1-ium-2-carboxamide
CID 59581333
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 59581294
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-[2-[(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)amino]-2-oxoethyl]propanamide
CID 45485654
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 59581323
2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl)acetamide
CID 25144229
N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 146610330
3-[[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
CID 175150016
N-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 59581321
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]propanamide
CID 45485687
2-[(3,5-difluorophenyl)methylamino]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide;hydrochloride
CID 173105900

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide (CID 162585161) is N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide is CN1C2OC2NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3F)C(=O)C3(C(F)(F)F)CCC3)cc1C2.
What is the InChIKey of N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is CSSNIYBZGJCAPK-GMKWRKAISA-N. The full InChI is InChI=1S/C28H26F6N4O4/c1-37-23-22(42-23)36-24(40)27(37)10-14-3-4-18(8-15(14)11-27)35-20(39)13-38(12-16-7-17(29)9-19(30)21(16)31)25(41)26(5-2-6-26)28(32,33)34/h3-4,7-9,22-23H,2,5-6,10-13H2,1H3,(H,35,39)(H,36,40)/t22?,23?,27-/m0/s1.
What are the key properties of N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide?
N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 596.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2'-methyl-4'-oxospiro[1,3-dihydroindene-2,3'-7-oxa-2,5-diazabicyclo[4.1.0]heptane]-5-yl]amino]-2-oxoethyl]-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 162585161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).