2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

C29H32F3N3O3 — CID 118118463

IUPAC2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H32F3N3O3/c1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32/h3-9,22H,1,10-18H2,2H3,(H,33,37)/t28-/m0/s1
InChIKeyRZXALWUSFJOECS-NDEPHWFRSA-N
MW527.59 g/mol
LogP5.18
Rot. Bonds6

About 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118463) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118463
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H32F3N3O3/c1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32/h3-9,22H,1,10-18H2,2H3,(H,33,37)/t28-/m0/s1
InChIKeyRZXALWUSFJOECS-NDEPHWFRSA-N
XLogP5.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118463) is 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is RZXALWUSFJOECS-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32/h3-9,22H,1,10-18H2,2H3,(H,33,37)/t28-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 527.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).