1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one

C29H34F3N3O2 — CID 10369190

IUPAC1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H34F3N3O2/c30-29(31,32)37-27-12-5-4-9-22(27)23(28(36)21-7-2-1-3-8-21)14-16-34-17-19-35(20-18-34)26-11-6-10-25-24(26)13-15-33-25/h4-6,9-13,15,21,23,33H,1-3,7-8,14,16-20H2
InChIKeyIYADFQBYVGOHIT-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.51
Rot. Bonds8

About 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one

1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 10369190) has the molecular formula C29H34F3N3O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID10369190
Molecular FormulaC29H34F3N3O2
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Name1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H34F3N3O2/c30-29(31,32)37-27-12-5-4-9-22(27)23(28(36)21-7-2-1-3-8-21)14-16-34-17-19-35(20-18-34)26-11-6-10-25-24(26)13-15-33-25/h4-6,9-13,15,21,23,33H,1-3,7-8,14,16-20H2
InChIKeyIYADFQBYVGOHIT-UHFFFAOYSA-N
XLogP6.51
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one (CID 10369190) is 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one is O=C(C1CCCCC1)C(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is IYADFQBYVGOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O2/c30-29(31,32)37-27-12-5-4-9-22(27)23(28(36)21-7-2-1-3-8-21)14-16-34-17-19-35(20-18-34)26-11-6-10-25-24(26)13-15-33-25/h4-6,9-13,15,21,23,33H,1-3,7-8,14,16-20H2.
What are the key properties of 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one?
1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 513.60 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 10369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).