2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C36H41F3N6O2 — CID 178119978

IUPAC2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN([C@@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncn5C)C5CCCC5)c3)C4=O)C2)C1
InChIInChI=1S/C36H41F3N6O2/c1-4-31(46)44-15-13-35(21-44)12-14-43(20-35)23(2)26-17-28-29(30(18-26)36(37,38)39)19-45(34(28)47)27-11-7-10-25(16-27)32(24-8-5-6-9-24)33-41-40-22-42(33)3/h4,7,10-11,16-18,22-24,32H,1,5-6,8-9,12-15,19-21H2,2-3H3/t23-,32+,35-/m0/s1
InChIKeyFDZKNUTVBWFIDE-ITVHIZHISA-N
MW646.76 g/mol
LogP6.49
Rot. Bonds7

About 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119978) has the molecular formula C36H41F3N6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119978
Molecular FormulaC36H41F3N6O2
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN([C@@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncn5C)C5CCCC5)c3)C4=O)C2)C1
InChIInChI=1S/C36H41F3N6O2/c1-4-31(46)44-15-13-35(21-44)12-14-43(20-35)23(2)26-17-28-29(30(18-26)36(37,38)39)19-45(34(28)47)27-11-7-10-25(16-27)32(24-8-5-6-9-24)33-41-40-22-42(33)3/h4,7,10-11,16-18,22-24,32H,1,5-6,8-9,12-15,19-21H2,2-3H3/t23-,32+,35-/m0/s1
InChIKeyFDZKNUTVBWFIDE-ITVHIZHISA-N
XLogP6.49
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119978) is 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CC[C@]2(CCN([C@@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncn5C)C5CCCC5)c3)C4=O)C2)C1.
What is the InChIKey of 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FDZKNUTVBWFIDE-ITVHIZHISA-N. The full InChI is InChI=1S/C36H41F3N6O2/c1-4-31(46)44-15-13-35(21-44)12-14-43(20-35)23(2)26-17-28-29(30(18-26)36(37,38)39)19-45(34(28)47)27-11-7-10-25(16-27)32(24-8-5-6-9-24)33-41-40-22-42(33)3/h4,7,10-11,16-18,22-24,32H,1,5-6,8-9,12-15,19-21H2,2-3H3/t23-,32+,35-/m0/s1.
What are the key properties of 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 646.76 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).