2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

C29H31F3N6O2 — CID 59612464

IUPAC2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12
InChIInChI=1S/C29H31F3N6O2/c1-36(2)26(39)18-37-14-11-19(12-15-37)20-6-4-7-22(16-20)33-28-34-27-23(8-5-13-38(27)35-28)24-17-21(29(30,31)32)9-10-25(24)40-3/h4-10,13,16-17,19H,11-12,14-15,18H2,1-3H3,(H,33,35)
InChIKeyDPDRIPIWHJZODU-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 59612464) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID59612464
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12
InChIInChI=1S/C29H31F3N6O2/c1-36(2)26(39)18-37-14-11-19(12-15-37)20-6-4-7-22(16-20)33-28-34-27-23(8-5-13-38(27)35-28)24-17-21(29(30,31)32)9-10-25(24)40-3/h4-10,13,16-17,19H,11-12,14-15,18H2,1-3H3,(H,33,35)
InChIKeyDPDRIPIWHJZODU-UHFFFAOYSA-N
XLogP5.43
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (CID 59612464) is 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12.
What is the InChIKey of 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is DPDRIPIWHJZODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-36(2)26(39)18-37-14-11-19(12-15-37)20-6-4-7-22(16-20)33-28-34-27-23(8-5-13-38(27)35-28)24-17-21(29(30,31)32)9-10-25(24)40-3/h4-10,13,16-17,19H,11-12,14-15,18H2,1-3H3,(H,33,35).
What are the key properties of 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 552.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).