7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

C22H23ClF3N3O — CID 70328235

IUPAC7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCN1CCN(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C22H23ClF3N3O/c1-27-6-8-28(9-7-27)12-16-10-17-14-29(21(30)20(17)19(23)11-16)13-15-2-4-18(5-3-15)22(24,25)26/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyOBKLHGHYEWFIDJ-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.26
Rot. Bonds4

About 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 70328235) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID70328235
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCN1CCN(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C22H23ClF3N3O/c1-27-6-8-28(9-7-27)12-16-10-17-14-29(21(30)20(17)19(23)11-16)13-15-2-4-18(5-3-15)22(24,25)26/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyOBKLHGHYEWFIDJ-UHFFFAOYSA-N
XLogP4.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 151243818
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
CID 143187903
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 70328853
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42500639
3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
CID 25024731
7-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one
CID 143187916
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (CID 70328235) is 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is CN1CCN(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is OBKLHGHYEWFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-27-6-8-28(9-7-27)12-16-10-17-14-29(21(30)20(17)19(23)11-16)13-15-2-4-18(5-3-15)22(24,25)26/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 437.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70328235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).