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

C12H13ClF3N3O2 — CID 3429073

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13ClF3N3O2/c13-9-5-8(12(14,15)16)6-17-11(9)19-3-1-18(2-4-19)7-10(20)21/h5-6H,1-4,7H2,(H,20,21)
InChIKeyRELPKBDHTBXURN-UHFFFAOYSA-N
MW323.70 g/mol
LogP1.96
Rot. Bonds3

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

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 3429073) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID3429073
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13ClF3N3O2/c13-9-5-8(12(14,15)16)6-17-11(9)19-3-1-18(2-4-19)7-10(20)21/h5-6H,1-4,7H2,(H,20,21)
InChIKeyRELPKBDHTBXURN-UHFFFAOYSA-N
XLogP1.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (CID 3429073) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is RELPKBDHTBXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c13-9-5-8(12(14,15)16)6-17-11(9)19-3-1-18(2-4-19)7-10(20)21/h5-6H,1-4,7H2,(H,20,21).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 323.70 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 3429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).