[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C22H20F3N5O — CID 71453913

IUPAC[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)19-6-5-16(12-28-19)18-11-17(13-29-20(18)26)14-1-3-15(4-2-14)21(31)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H2,26,29)
InChIKeyYKYRALGUUUMXIK-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.46
Rot. Bonds3

About [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 71453913) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID71453913
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)19-6-5-16(12-28-19)18-11-17(13-29-20(18)26)14-1-3-15(4-2-14)21(31)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H2,26,29)
InChIKeyYKYRALGUUUMXIK-UHFFFAOYSA-N
XLogP3.46
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 71453913) is [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is YKYRALGUUUMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)19-6-5-16(12-28-19)18-11-17(13-29-20(18)26)14-1-3-15(4-2-14)21(31)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H2,26,29).
What are the key properties of [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 427.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 71453913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).