1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one

C23H21ClF6N2O2 — CID 90719624

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H21ClF6N2O2/c1-14(33)12-31-6-7-32(20(13-31)8-15-2-4-19(24)5-3-15)21(34)16-9-17(22(25,26)27)11-18(10-16)23(28,29)30/h2-5,9-11,20H,6-8,12-13H2,1H3
InChIKeyJWPOJHLPDGVANX-UHFFFAOYSA-N
MW506.87 g/mol
LogP5.34
Rot. Bonds5

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one (PubChem CID 90719624) has the molecular formula C23H21ClF6N2O2 and a molecular weight of 506.87 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
PubChem CID90719624
Molecular FormulaC23H21ClF6N2O2
Molecular Weight506.87 g/mol
Exact Mass506.12
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H21ClF6N2O2/c1-14(33)12-31-6-7-32(20(13-31)8-15-2-4-19(24)5-3-15)21(34)16-9-17(22(25,26)27)11-18(10-16)23(28,29)30/h2-5,9-11,20H,6-8,12-13H2,1H3
InChIKeyJWPOJHLPDGVANX-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826298
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 87826526
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87827936
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825511
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
CID 87825380
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 91102171
[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87825550
1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone
CID 57052025
[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87924572
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-(methylamino)-5-(trifluoromethyl)phenyl]methanone
CID 91480488
[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826291

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one (CID 90719624) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one?
The InChIKey is JWPOJHLPDGVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N2O2/c1-14(33)12-31-6-7-32(20(13-31)8-15-2-4-19(24)5-3-15)21(34)16-9-17(22(25,26)27)11-18(10-16)23(28,29)30/h2-5,9-11,20H,6-8,12-13H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one has a molecular weight of 506.87 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 90719624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).