4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

C28H24F3N7O3 — CID 66836793

IUPAC4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)20-6-8-33-23(14-20)37-24-16-21(35-26(39)17-1-3-18(4-2-17)27(40)41)15-22(36-24)19-5-7-34-25(13-19)38-11-9-32-10-12-38/h1-8,13-16,32H,9-12H2,(H,40,41)(H2,33,35,36,37,39)
InChIKeyJDVCYTLFBYOQSM-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.66
Rot. Bonds7

About 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 66836793) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID66836793
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)20-6-8-33-23(14-20)37-24-16-21(35-26(39)17-1-3-18(4-2-17)27(40)41)15-22(36-24)19-5-7-34-25(13-19)38-11-9-32-10-12-38/h1-8,13-16,32H,9-12H2,(H,40,41)(H2,33,35,36,37,39)
InChIKeyJDVCYTLFBYOQSM-UHFFFAOYSA-N
XLogP4.66
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (CID 66836793) is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1.
What is the InChIKey of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is JDVCYTLFBYOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-28(30,31)20-6-8-33-23(14-20)37-24-16-21(35-26(39)17-1-3-18(4-2-17)27(40)41)15-22(36-24)19-5-7-34-25(13-19)38-11-9-32-10-12-38/h1-8,13-16,32H,9-12H2,(H,40,41)(H2,33,35,36,37,39).
What are the key properties of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 563.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66836793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).