3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C22H22F3N3O — CID 4807104

IUPAC3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)17-4-3-5-18(14-17)27-10-12-28(13-11-27)21(29)9-8-16-15-26-20-7-2-1-6-19(16)20/h1-7,14-15,26H,8-13H2
InChIKeyBWVKWICFGVFEEP-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.47
Rot. Bonds4

About 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 4807104) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID4807104
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)17-4-3-5-18(14-17)27-10-12-28(13-11-27)21(29)9-8-16-15-26-20-7-2-1-6-19(16)20/h1-7,14-15,26H,8-13H2
InChIKeyBWVKWICFGVFEEP-UHFFFAOYSA-N
XLogP4.47
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 42803962
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31203028
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206
3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4163351
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
2-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002111
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 11596850
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 4807104) is 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is BWVKWICFGVFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-22(24,25)17-4-3-5-18(14-17)27-10-12-28(13-11-27)21(29)9-8-16-15-26-20-7-2-1-6-19(16)20/h1-7,14-15,26H,8-13H2.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 401.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4807104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).