3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one

C26H33F3N4O2 — CID 158321829

IUPAC3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one
SMILESCC(C)CCC(CC(=O)c1cnc(N2CCN(CC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H33F3N4O2/c1-18(2)7-8-19(13-20-15-30-22-6-4-3-5-21(20)22)14-23(34)24-16-31-25(35-24)33-11-9-32(10-12-33)17-26(27,28)29/h3-6,15-16,18-19,30H,7-14,17H2,1-2H3
InChIKeySCMIHYAXJZGWPD-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.71
Rot. Bonds10

About 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one (PubChem CID 158321829) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one
PubChem CID158321829
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one
SMILESCC(C)CCC(CC(=O)c1cnc(N2CCN(CC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H33F3N4O2/c1-18(2)7-8-19(13-20-15-30-22-6-4-3-5-21(20)22)14-23(34)24-16-31-25(35-24)33-11-9-32(10-12-33)17-26(27,28)29/h3-6,15-16,18-19,30H,7-14,17H2,1-2H3
InChIKeySCMIHYAXJZGWPD-UHFFFAOYSA-N
XLogP5.71
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one (CID 158321829) is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one is CC(C)CCC(CC(=O)c1cnc(N2CCN(CC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one?
The InChIKey is SCMIHYAXJZGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-18(2)7-8-19(13-20-15-30-22-6-4-3-5-21(20)22)14-23(34)24-16-31-25(35-24)33-11-9-32(10-12-33)17-26(27,28)29/h3-6,15-16,18-19,30H,7-14,17H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one has a molecular weight of 490.57 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one is sourced from PubChem (CID 158321829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).