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

C25H29ClF3N3O2 — CID 151243818

IUPAC7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCOC(c1ccc(C(F)(F)F)cc1)N1Cc2cc(CCCN3CCN(C)CC3)cc(Cl)c2C1=O
InChIInChI=1S/C25H29ClF3N3O2/c1-30-10-12-31(13-11-30)9-3-4-17-14-19-16-32(23(33)22(19)21(26)15-17)24(34-2)18-5-7-20(8-6-18)25(27,28)29/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3
InChIKeyNQWLJBJZCGURBF-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.84
Rot. Bonds7

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

7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one (PubChem CID 151243818) has the molecular formula C25H29ClF3N3O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one
PubChem CID151243818
Molecular FormulaC25H29ClF3N3O2
Molecular Weight495.97 g/mol
Exact Mass495.19
IUPAC Name7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCOC(c1ccc(C(F)(F)F)cc1)N1Cc2cc(CCCN3CCN(C)CC3)cc(Cl)c2C1=O
InChIInChI=1S/C25H29ClF3N3O2/c1-30-10-12-31(13-11-30)9-3-4-17-14-19-16-32(23(33)22(19)21(26)15-17)24(34-2)18-5-7-20(8-6-18)25(27,28)29/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3
InChIKeyNQWLJBJZCGURBF-UHFFFAOYSA-N
XLogP4.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one (CID 151243818) is 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one is COC(c1ccc(C(F)(F)F)cc1)N1Cc2cc(CCCN3CCN(C)CC3)cc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The InChIKey is NQWLJBJZCGURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O2/c1-30-10-12-31(13-11-30)9-3-4-17-14-19-16-32(23(33)22(19)21(26)15-17)24(34-2)18-5-7-20(8-6-18)25(27,28)29/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3.
What are the key properties of 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one has a molecular weight of 495.97 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 151243818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).