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

C32H35F3N6O2 — CID 156624383

IUPAC3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESC[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@@H](C)O1
InChIInChI=1S/C32H35F3N6O2/c1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3/h4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3/t20-,21-,23?,31?/m1/s1
InChIKeyNXPHHJMLAYHITC-QEALZWEJSA-N
MW592.67 g/mol
LogP5.41
Rot. Bonds6

About 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 156624383) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 CID156624383
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESC[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@@H](C)O1
InChIInChI=1S/C32H35F3N6O2/c1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3/h4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3/t20-,21-,23?,31?/m1/s1
InChIKeyNXPHHJMLAYHITC-QEALZWEJSA-N
XLogP5.41
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 156624383) is 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 C[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@@H](C)O1.
What is the InChIKey of 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 NXPHHJMLAYHITC-QEALZWEJSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3/h4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3/t20-,21-,23?,31?/m1/s1.
What are the key properties of 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 592.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-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 156624383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).