7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C31H33F3N2O2 — CID 11511978

IUPAC7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(N2CCC(CCCc3ccccc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C31H33F3N2O2/c1-22-18-27(35-16-14-24(15-17-35)9-5-8-23-6-3-2-4-7-23)19-26-21-36(30(37)29(22)26)20-25-10-12-28(13-11-25)38-31(32,33)34/h2-4,6-7,10-13,18-19,24H,5,8-9,14-17,20-21H2,1H3
InChIKeyBFPIOXZTWLYYHP-UHFFFAOYSA-N
MW522.61 g/mol
LogP7.29
Rot. Bonds8

About 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11511978) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID11511978
Molecular FormulaC31H33F3N2O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(N2CCC(CCCc3ccccc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C31H33F3N2O2/c1-22-18-27(35-16-14-24(15-17-35)9-5-8-23-6-3-2-4-7-23)19-26-21-36(30(37)29(22)26)20-25-10-12-28(13-11-25)38-31(32,33)34/h2-4,6-7,10-13,18-19,24H,5,8-9,14-17,20-21H2,1H3
InChIKeyBFPIOXZTWLYYHP-UHFFFAOYSA-N
XLogP7.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 11511978) is 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(N2CCC(CCCc3ccccc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is BFPIOXZTWLYYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-22-18-27(35-16-14-24(15-17-35)9-5-8-23-6-3-2-4-7-23)19-26-21-36(30(37)29(22)26)20-25-10-12-28(13-11-25)38-31(32,33)34/h2-4,6-7,10-13,18-19,24H,5,8-9,14-17,20-21H2,1H3.
What are the key properties of 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 522.61 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11511978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).