4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid

C23H19F3N6O2 — CID 118324617

IUPAC4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyHCJNMEUDXXMPTB-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.11
Rot. Bonds6

About 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid

4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid (PubChem CID 118324617) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
PubChem CID118324617
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyHCJNMEUDXXMPTB-UHFFFAOYSA-N
XLogP5.11
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid (CID 118324617) is 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)c3ccc(C(=O)O)cc3)nn2)c1.
What is the InChIKey of 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The InChIKey is HCJNMEUDXXMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29).
What are the key properties of 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid has a molecular weight of 468.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118324617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).