7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane

C24H28ClF3N2O2 — CID 143187903

IUPAC7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
SMILESCC.O=C1c2c(Cl)cc(CC3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N2O2.C2H6/c23-19-11-16(9-14-5-7-27-8-6-14)10-17-13-28(21(29)20(17)19)12-15-1-3-18(4-2-15)30-22(24,25)26;1-2/h1-4,10-11,14,27H,5-9,12-13H2;1-2H3
InChIKeyNRQMKOYQBVZMKX-UHFFFAOYSA-N
MW468.95 g/mol
LogP5.96
Rot. Bonds5

About 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane

7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane (PubChem CID 143187903) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
PubChem CID143187903
Molecular FormulaC24H28ClF3N2O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
SMILESCC.O=C1c2c(Cl)cc(CC3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N2O2.C2H6/c23-19-11-16(9-14-5-7-27-8-6-14)10-17-13-28(21(29)20(17)19)12-15-1-3-18(4-2-15)30-22(24,25)26;1-2/h1-4,10-11,14,27H,5-9,12-13H2;1-2H3
InChIKeyNRQMKOYQBVZMKX-UHFFFAOYSA-N
XLogP5.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane with MolForge

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Related Compounds

4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
5-(azepan-4-ylmethyl)-7-chloro-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 143187635
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 25168909
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
CID 58337253
7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 143187796
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539886
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane?
The IUPAC name of 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane (CID 143187903) is 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane.
What is the SMILES notation for 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane?
The canonical SMILES for 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane is CC.O=C1c2c(Cl)cc(CC3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane?
The InChIKey is NRQMKOYQBVZMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2.C2H6/c23-19-11-16(9-14-5-7-27-8-6-14)10-17-13-28(21(29)20(17)19)12-15-1-3-18(4-2-15)30-22(24,25)26;1-2/h1-4,10-11,14,27H,5-9,12-13H2;1-2H3.
What are the key properties of 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane?
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane has a molecular weight of 468.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane is sourced from PubChem (CID 143187903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).