[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

C22H18ClF3N4O — CID 67740207

IUPAC[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1nc(N2CCNC(c3cccc(Cl)c3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c23-16-5-1-3-14(11-16)18-13-30(10-9-28-18)19-7-6-17(22(24,25)26)20(29-19)21(31)15-4-2-8-27-12-15/h1-8,11-12,18,28H,9-10,13H2
InChIKeyDQBIGULZJYQTDG-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.53
Rot. Bonds4

About [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67740207) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67740207
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1nc(N2CCNC(c3cccc(Cl)c3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c23-16-5-1-3-14(11-16)18-13-30(10-9-28-18)19-7-6-17(22(24,25)26)20(29-19)21(31)15-4-2-8-27-12-15/h1-8,11-12,18,28H,9-10,13H2
InChIKeyDQBIGULZJYQTDG-UHFFFAOYSA-N
XLogP4.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67740207) is [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1nc(N2CCNC(c3cccc(Cl)c3)C2)ccc1C(F)(F)F.
What is the InChIKey of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is DQBIGULZJYQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c23-16-5-1-3-14(11-16)18-13-30(10-9-28-18)19-7-6-17(22(24,25)26)20(29-19)21(31)15-4-2-8-27-12-15/h1-8,11-12,18,28H,9-10,13H2.
What are the key properties of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 446.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67740207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).