3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C32H35F3N6O — CID 155324544

IUPAC3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1
InChIInChI=1S/C32H35F3N6O/c1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2/h5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3
InChIKeyXRDGGFPSCNEHQL-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.03
Rot. Bonds6

About 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324544) has the molecular formula C32H35F3N6O and a molecular weight of 576.67 g/mol. Its IUPAC name is 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID155324544
Molecular FormulaC32H35F3N6O
Molecular Weight576.67 g/mol
Exact Mass576.28
IUPAC Name3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1
InChIInChI=1S/C32H35F3N6O/c1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2/h5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3
InChIKeyXRDGGFPSCNEHQL-UHFFFAOYSA-N
XLogP6.03
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324544) is 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is CC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.
What is the InChIKey of 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is XRDGGFPSCNEHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O/c1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2/h5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3.
What are the key properties of 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 576.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).