2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C21H18BrF3N4O — CID 165378844

IUPAC2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](Cc1nncn1C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H18BrF3N4O/c1-12(6-19-27-26-11-28(19)2)13-7-14(22)9-15(8-13)29-10-17-16(20(29)30)4-3-5-18(17)21(23,24)25/h3-5,7-9,11-12H,6,10H2,1-2H3/t12-/m0/s1
InChIKeyBALXEAHENCXXDX-LBPRGKRZSA-N
MW479.30 g/mol
LogP5.10
Rot. Bonds4

About 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378844) has the molecular formula C21H18BrF3N4O and a molecular weight of 479.30 g/mol. Its IUPAC name is 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378844
Molecular FormulaC21H18BrF3N4O
Molecular Weight479.30 g/mol
Exact Mass478.06
IUPAC Name2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](Cc1nncn1C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H18BrF3N4O/c1-12(6-19-27-26-11-28(19)2)13-7-14(22)9-15(8-13)29-10-17-16(20(29)30)4-3-5-18(17)21(23,24)25/h3-5,7-9,11-12H,6,10H2,1-2H3/t12-/m0/s1
InChIKeyBALXEAHENCXXDX-LBPRGKRZSA-N
XLogP5.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349728
2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869178
2-[4-fluoro-3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361043
6-acetyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350174
2-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158
6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350286
6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350002
2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361127
6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate
CID 167543953
2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(pyrrolidin-3-ylamino)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349726
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3R)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350549
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378844) is 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](Cc1nncn1C)c1cc(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BALXEAHENCXXDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18BrF3N4O/c1-12(6-19-27-26-11-28(19)2)13-7-14(22)9-15(8-13)29-10-17-16(20(29)30)4-3-5-18(17)21(23,24)25/h3-5,7-9,11-12H,6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 479.30 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).