6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one

C25H24F3N5O2 — CID 155194661

IUPAC6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(c2cn(Cc3ccc4c5c(cccc35)C(=O)N4)nn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H24F3N5O2/c1-23(9-11-32(12-10-23)22(35)24(7-8-24)25(26,27)28)19-14-33(31-30-19)13-15-5-6-18-20-16(15)3-2-4-17(20)21(34)29-18/h2-6,14H,7-13H2,1H3,(H,29,34)
InChIKeyMRZNMNDJIGAGNI-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.27
Rot. Bonds4

About 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one

6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194661) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194661
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(c2cn(Cc3ccc4c5c(cccc35)C(=O)N4)nn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H24F3N5O2/c1-23(9-11-32(12-10-23)22(35)24(7-8-24)25(26,27)28)19-14-33(31-30-19)13-15-5-6-18-20-16(15)3-2-4-17(20)21(34)29-18/h2-6,14H,7-13H2,1H3,(H,29,34)
InChIKeyMRZNMNDJIGAGNI-UHFFFAOYSA-N
XLogP4.27
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one (CID 155194661) is 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one is CC1(c2cn(Cc3ccc4c5c(cccc35)C(=O)N4)nn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is MRZNMNDJIGAGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-23(9-11-32(12-10-23)22(35)24(7-8-24)25(26,27)28)19-14-33(31-30-19)13-15-5-6-18-20-16(15)3-2-4-17(20)21(34)29-18/h2-6,14H,7-13H2,1H3,(H,29,34).
What are the key properties of 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 483.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).