6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H28F7N5O — CID 155435235

IUPAC6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(F)(F)C4)c2)C3=O)CCC1(F)F
InChIInChI=1S/C29H28F7N5O/c1-17-11-40(7-6-28(17,32)33)12-18-8-21-22(23(9-18)29(34,35)36)13-41(24(21)42)20-5-3-4-19(10-20)26(14-27(30,31)15-26)25-38-37-16-39(25)2/h3-5,8-10,16-17H,6-7,11-15H2,1-2H3/t17-/m1/s1
InChIKeyDFNWJTUIQFBTMS-QGZVFWFLSA-N
MW595.56 g/mol
LogP6.19
Rot. Bonds5

About 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155435235) has the molecular formula C29H28F7N5O and a molecular weight of 595.56 g/mol. Its IUPAC name is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155435235
Molecular FormulaC29H28F7N5O
Molecular Weight595.56 g/mol
Exact Mass595.22
IUPAC Name6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(F)(F)C4)c2)C3=O)CCC1(F)F
InChIInChI=1S/C29H28F7N5O/c1-17-11-40(7-6-28(17,32)33)12-18-8-21-22(23(9-18)29(34,35)36)13-41(24(21)42)20-5-3-4-19(10-20)26(14-27(30,31)15-26)25-38-37-16-39(25)2/h3-5,8-10,16-17H,6-7,11-15H2,1-2H3/t17-/m1/s1
InChIKeyDFNWJTUIQFBTMS-QGZVFWFLSA-N
XLogP6.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155435235) is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(F)(F)C4)c2)C3=O)CCC1(F)F.
What is the InChIKey of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DFNWJTUIQFBTMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28F7N5O/c1-17-11-40(7-6-28(17,32)33)12-18-8-21-22(23(9-18)29(34,35)36)13-41(24(21)42)20-5-3-4-19(10-20)26(14-27(30,31)15-26)25-38-37-16-39(25)2/h3-5,8-10,16-17H,6-7,11-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 595.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155435235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).