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

C30H34F3N5O2 — CID 168835214

IUPAC6-[[(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
SMILESCn1cnnc1[C@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C1CCOCC1
InChIInChI=1S/C30H34F3N5O2/c1-29(9-4-10-29)34-16-19-13-23-24(25(14-19)30(31,32)33)17-38(28(23)39)22-6-3-5-21(15-22)26(20-7-11-40-12-8-20)27-36-35-18-37(27)2/h3,5-6,13-15,18,20,26,34H,4,7-12,16-17H2,1-2H3/t26-/m0/s1
InChIKeyPJABFBSDQOHWAG-SANMLTNESA-N
MW553.63 g/mol
LogP5.59
Rot. Bonds7

About 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

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 (PubChem CID 168835214) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID168835214
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name6-[[(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
SMILESCn1cnnc1[C@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C1CCOCC1
InChIInChI=1S/C30H34F3N5O2/c1-29(9-4-10-29)34-16-19-13-23-24(25(14-19)30(31,32)33)17-38(28(23)39)22-6-3-5-21(15-22)26(20-7-11-40-12-8-20)27-36-35-18-37(27)2/h3,5-6,13-15,18,20,26,34H,4,7-12,16-17H2,1-2H3/t26-/m0/s1
InChIKeyPJABFBSDQOHWAG-SANMLTNESA-N
XLogP5.59
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835375
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155451079
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214
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
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
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
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
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118820
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1[C@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is PJABFBSDQOHWAG-SANMLTNESA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-29(9-4-10-29)34-16-19-13-23-24(25(14-19)30(31,32)33)17-38(28(23)39)22-6-3-5-21(15-22)26(20-7-11-40-12-8-20)27-36-35-18-37(27)2/h3,5-6,13-15,18,20,26,34H,4,7-12,16-17H2,1-2H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168835214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).