3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C28H25ClF3N3O — CID 42803962

IUPAC3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1Cl)c1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25ClF3N3O/c29-25-10-3-1-8-21(25)23(24-18-33-26-11-4-2-9-22(24)26)17-27(36)35-14-12-34(13-15-35)20-7-5-6-19(16-20)28(30,31)32/h1-11,16,18,23,33H,12-15,17H2
InChIKeySJKFWZMKTDSLLP-UHFFFAOYSA-N
MW511.98 g/mol
LogP6.71
Rot. Bonds5

About 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 42803962) has the molecular formula C28H25ClF3N3O and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID42803962
Molecular FormulaC28H25ClF3N3O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1Cl)c1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25ClF3N3O/c29-25-10-3-1-8-21(25)23(24-18-33-26-11-4-2-9-22(24)26)17-27(36)35-14-12-34(13-15-35)20-7-5-6-19(16-20)28(30,31)32/h1-11,16,18,23,33H,12-15,17H2
InChIKeySJKFWZMKTDSLLP-UHFFFAOYSA-N
XLogP6.71
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4150774
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
[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-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 42803962) is 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CC(c1ccccc1Cl)c1c[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is SJKFWZMKTDSLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O/c29-25-10-3-1-8-21(25)23(24-18-33-26-11-4-2-9-22(24)26)17-27(36)35-14-12-34(13-15-35)20-7-5-6-19(16-20)28(30,31)32/h1-11,16,18,23,33H,12-15,17H2.
What are the key properties of 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 511.98 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42803962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).