2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one

C22H20ClF6N3O2 — CID 87726181

IUPAC2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESNC(Cc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF6N3O2/c23-14-5-6-17(22(27,28)29)15(12-14)19(33)31-7-9-32(10-8-31)20(34)18(30)11-13-3-1-2-4-16(13)21(24,25)26/h1-6,12,18H,7-11,30H2
InChIKeyGGAVTPJGNLGPDQ-UHFFFAOYSA-N
MW507.86 g/mol
LogP4.23
Rot. Bonds4

About 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one

2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 87726181) has the molecular formula C22H20ClF6N3O2 and a molecular weight of 507.86 g/mol. Its IUPAC name is 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID87726181
Molecular FormulaC22H20ClF6N3O2
Molecular Weight507.86 g/mol
Exact Mass507.11
IUPAC Name2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESNC(Cc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF6N3O2/c23-14-5-6-17(22(27,28)29)15(12-14)19(33)31-7-9-32(10-8-31)20(34)18(30)11-13-3-1-2-4-16(13)21(24,25)26/h1-6,12,18H,7-11,30H2
InChIKeyGGAVTPJGNLGPDQ-UHFFFAOYSA-N
XLogP4.23
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (CID 87726181) is 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one is NC(Cc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is GGAVTPJGNLGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF6N3O2/c23-14-5-6-17(22(27,28)29)15(12-14)19(33)31-7-9-32(10-8-31)20(34)18(30)11-13-3-1-2-4-16(13)21(24,25)26/h1-6,12,18H,7-11,30H2.
What are the key properties of 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 507.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 87726181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).