4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide

C28H33F3N4O3 — CID 171699010

IUPAC4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3CC34CCN(C(=O)Cc3cccc(OC(F)(F)F)c3)CC4)cc2)CC1
InChIInChI=1S/C28H33F3N4O3/c1-33-13-15-34(16-14-33)22-7-5-21(6-8-22)26(37)32-24-19-27(24)9-11-35(12-10-27)25(36)18-20-3-2-4-23(17-20)38-28(29,30)31/h2-8,17,24H,9-16,18-19H2,1H3,(H,32,37)
InChIKeyOCKLISDWDJSGNC-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.69
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide (PubChem CID 171699010) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide
PubChem CID171699010
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3CC34CCN(C(=O)Cc3cccc(OC(F)(F)F)c3)CC4)cc2)CC1
InChIInChI=1S/C28H33F3N4O3/c1-33-13-15-34(16-14-33)22-7-5-21(6-8-22)26(37)32-24-19-27(24)9-11-35(12-10-27)25(36)18-20-3-2-4-23(17-20)38-28(29,30)31/h2-8,17,24H,9-16,18-19H2,1H3,(H,32,37)
InChIKeyOCKLISDWDJSGNC-UHFFFAOYSA-N
XLogP3.69
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide (CID 171699010) is 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide is CN1CCN(c2ccc(C(=O)NC3CC34CCN(C(=O)Cc3cccc(OC(F)(F)F)c3)CC4)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide?
The InChIKey is OCKLISDWDJSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-33-13-15-34(16-14-33)22-7-5-21(6-8-22)26(37)32-24-19-27(24)9-11-35(12-10-27)25(36)18-20-3-2-4-23(17-20)38-28(29,30)31/h2-8,17,24H,9-16,18-19H2,1H3,(H,32,37).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide has a molecular weight of 530.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide is sourced from PubChem (CID 171699010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).