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

C23H21F3N4O — CID 155435214

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C23H21F3N4O/c1-29-13-27-28-21(29)20(14-5-2-6-14)15-7-3-8-16(11-15)30-12-18-17(22(30)31)9-4-10-19(18)23(24,25)26/h3-4,7-11,13-14,20H,2,5-6,12H2,1H3/t20-/m0/s1
InChIKeyWGWGRKSPJWZPCI-FQEVSTJZSA-N
MW426.44 g/mol
LogP4.93
Rot. Bonds4

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155435214) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155435214
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C23H21F3N4O/c1-29-13-27-28-21(29)20(14-5-2-6-14)15-7-3-8-16(11-15)30-12-18-17(22(30)31)9-4-10-19(18)23(24,25)26/h3-4,7-11,13-14,20H,2,5-6,12H2,1H3/t20-/m0/s1
InChIKeyWGWGRKSPJWZPCI-FQEVSTJZSA-N
XLogP4.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155435214) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WGWGRKSPJWZPCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-29-13-27-28-21(29)20(14-5-2-6-14)15-7-3-8-16(11-15)30-12-18-17(22(30)31)9-4-10-19(18)23(24,25)26/h3-4,7-11,13-14,20H,2,5-6,12H2,1H3/t20-/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 426.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155435214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).