[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

C23H22ClF4N3O — CID 69270762

IUPAC[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H22ClF4N3O/c1-13-11-31(14(2)10-30(13)12-15-3-5-17(25)6-4-15)22(32)21-8-16-7-19(24)18(23(26,27)28)9-20(16)29-21/h3-9,13-14,29H,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyBLCTUCGGKZKZRC-UONOGXRCSA-N
MW467.89 g/mol
LogP5.71
Rot. Bonds3

About [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 69270762) has the molecular formula C23H22ClF4N3O and a molecular weight of 467.89 g/mol. Its IUPAC name is [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
PubChem CID69270762
Molecular FormulaC23H22ClF4N3O
Molecular Weight467.89 g/mol
Exact Mass467.14
IUPAC Name[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H22ClF4N3O/c1-13-11-31(14(2)10-30(13)12-15-3-5-17(25)6-4-15)22(32)21-8-16-7-19(24)18(23(26,27)28)9-20(16)29-21/h3-9,13-14,29H,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyBLCTUCGGKZKZRC-UONOGXRCSA-N
XLogP5.71
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.89
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 69269823
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 54124378
3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 69297442
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
CID 58907991
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
CID 69295753
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (CID 69270762) is [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is BLCTUCGGKZKZRC-UONOGXRCSA-N. The full InChI is InChI=1S/C23H22ClF4N3O/c1-13-11-31(14(2)10-30(13)12-15-3-5-17(25)6-4-15)22(32)21-8-16-7-19(24)18(23(26,27)28)9-20(16)29-21/h3-9,13-14,29H,10-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 467.89 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 69270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).