7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C28H27F3N4O3 — CID 11584472

IUPAC7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C28H27F3N4O3/c1-19-14-22(26(36)34-12-10-33(11-13-34)16-21-6-8-32-9-7-21)15-23-18-35(27(37)25(19)23)17-20-2-4-24(5-3-20)38-28(29,30)31/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyJZRVQSNTXPEBKO-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.40
Rot. Bonds6

About 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11584472) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID11584472
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C28H27F3N4O3/c1-19-14-22(26(36)34-12-10-33(11-13-34)16-21-6-8-32-9-7-21)15-23-18-35(27(37)25(19)23)17-20-2-4-24(5-3-20)38-28(29,30)31/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyJZRVQSNTXPEBKO-UHFFFAOYSA-N
XLogP4.40
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 11584472) is 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is JZRVQSNTXPEBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-19-14-22(26(36)34-12-10-33(11-13-34)16-21-6-8-32-9-7-21)15-23-18-35(27(37)25(19)23)17-20-2-4-24(5-3-20)38-28(29,30)31/h2-9,14-15H,10-13,16-18H2,1H3.
What are the key properties of 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 524.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).