2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H32F3N5O2 — CID 170038950

IUPAC2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCO[C@@H](Cc1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C
InChIInChI=1S/C28H32F3N5O2/c1-27(8-5-9-27)32-15-19-12-22-23(24(13-19)28(29,30)31)16-36(26(22)37)20-7-4-6-18(10-20)11-21(38-3)14-25-34-33-17-35(25)2/h4,6-7,10,12-13,17,21,32H,5,8-9,11,14-16H2,1-3H3/t21-/m0/s1
InChIKeyHGRZAAONMFUXLU-NRFANRHFSA-N
MW527.59 g/mol
LogP4.83
Rot. Bonds9

About 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 170038950) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID170038950
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCO[C@@H](Cc1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C
InChIInChI=1S/C28H32F3N5O2/c1-27(8-5-9-27)32-15-19-12-22-23(24(13-19)28(29,30)31)16-36(26(22)37)20-7-4-6-18(10-20)11-21(38-3)14-25-34-33-17-35(25)2/h4,6-7,10,12-13,17,21,32H,5,8-9,11,14-16H2,1-3H3/t21-/m0/s1
InChIKeyHGRZAAONMFUXLU-NRFANRHFSA-N
XLogP4.83
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 170039544
(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile
CID 170040444
3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 167404278
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835207
2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835231
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835261
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(S)-(4-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835214
2-[3-cyclopentyloxy-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167404354
6-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360577
2-[3-[[5-[3-(2-fluoroethoxy)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171854171
2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835244
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164868976

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 170038950) is 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CO[C@@H](Cc1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C.
What is the InChIKey of 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is HGRZAAONMFUXLU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-27(8-5-9-27)32-15-19-12-22-23(24(13-19)28(29,30)31)16-36(26(22)37)20-7-4-6-18(10-20)11-21(38-3)14-25-34-33-17-35(25)2/h4,6-7,10,12-13,17,21,32H,5,8-9,11,14-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 170038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).