2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid

C20H20ClF3N4O3 — CID 166034002

IUPAC2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N4O3/c1-12(29)26-16-8-14(20(22,23)24)9-25-19(16)28-7-6-27(11-18(30)31)10-17(28)13-2-4-15(21)5-3-13/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,26,29)(H,30,31)
InChIKeyKLWLMSCLTIAYHT-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid

2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid (PubChem CID 166034002) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid
PubChem CID166034002
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N4O3/c1-12(29)26-16-8-14(20(22,23)24)9-25-19(16)28-7-6-27(11-18(30)31)10-17(28)13-2-4-15(21)5-3-13/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,26,29)(H,30,31)
InChIKeyKLWLMSCLTIAYHT-UHFFFAOYSA-N
XLogP3.66
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid (CID 166034002) is 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid is CC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid?
The InChIKey is KLWLMSCLTIAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-12(29)26-16-8-14(20(22,23)24)9-25-19(16)28-7-6-27(11-18(30)31)10-17(28)13-2-4-15(21)5-3-13/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid?
2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid has a molecular weight of 456.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 166034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).