1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C22H22Cl2F6N6O — CID 3695829

IUPAC1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H22Cl2F6N6O/c23-16-9-14(21(25,26)27)11-31-19(16)35-3-1-33(2-4-35)13-18(37)34-5-7-36(8-6-34)20-17(24)10-15(12-32-20)22(28,29)30/h9-12H,1-8,13H2
InChIKeySFBSUQMLKNYIBV-UHFFFAOYSA-N
MW571.35 g/mol
LogP4.29
Rot. Bonds4

About 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 3695829) has the molecular formula C22H22Cl2F6N6O and a molecular weight of 571.35 g/mol. Its IUPAC name is 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID3695829
Molecular FormulaC22H22Cl2F6N6O
Molecular Weight571.35 g/mol
Exact Mass570.11
IUPAC Name1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H22Cl2F6N6O/c23-16-9-14(21(25,26)27)11-31-19(16)35-3-1-33(2-4-35)13-18(37)34-5-7-36(8-6-34)20-17(24)10-15(12-32-20)22(28,29)30/h9-12H,1-8,13H2
InChIKeySFBSUQMLKNYIBV-UHFFFAOYSA-N
XLogP4.29
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 3695829) is 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is SFBSUQMLKNYIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F6N6O/c23-16-9-14(21(25,26)27)11-31-19(16)35-3-1-33(2-4-35)13-18(37)34-5-7-36(8-6-34)20-17(24)10-15(12-32-20)22(28,29)30/h9-12H,1-8,13H2.
What are the key properties of 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 571.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3695829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).