1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one

C25H22F7N3O2 — CID 87940123

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C25H22F7N3O2/c1-2-22(36)34-5-6-35(19(13-34)9-15-12-33-21-4-3-18(26)11-20(15)21)23(37)14-7-16(24(27,28)29)10-17(8-14)25(30,31)32/h3-4,7-8,10-12,19,33H,2,5-6,9,13H2,1H3
InChIKeyVSKQLZJRIQDISQ-UHFFFAOYSA-N
MW529.46 g/mol
LogP5.65
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 87940123) has the molecular formula C25H22F7N3O2 and a molecular weight of 529.46 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID87940123
Molecular FormulaC25H22F7N3O2
Molecular Weight529.46 g/mol
Exact Mass529.16
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccc(F)cc23)C1
InChIInChI=1S/C25H22F7N3O2/c1-2-22(36)34-5-6-35(19(13-34)9-15-12-33-21-4-3-18(26)11-20(15)21)23(37)14-7-16(24(27,28)29)10-17(8-14)25(30,31)32/h3-4,7-8,10-12,19,33H,2,5-6,9,13H2,1H3
InChIKeyVSKQLZJRIQDISQ-UHFFFAOYSA-N
XLogP5.65
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one (CID 87940123) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccc(F)cc23)C1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is VSKQLZJRIQDISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N3O2/c1-2-22(36)34-5-6-35(19(13-34)9-15-12-33-21-4-3-18(26)11-20(15)21)23(37)14-7-16(24(27,28)29)10-17(8-14)25(30,31)32/h3-4,7-8,10-12,19,33H,2,5-6,9,13H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 529.46 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 87940123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).