[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

C21H18F6N4O2 — CID 118483520

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCOc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2c1
InChIInChI=1S/C21H18F6N4O2/c1-33-16-2-3-17-28-29-18(31(17)11-16)19(32)30-6-4-12(5-7-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-3,8-12H,4-7H2,1H3
InChIKeyGRRQKTDHGYEAAA-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.80
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 118483520) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID118483520
Molecular FormulaC21H18F6N4O2
Molecular Weight472.39 g/mol
Exact Mass472.13
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCOc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2c1
InChIInChI=1S/C21H18F6N4O2/c1-33-16-2-3-17-28-29-18(31(17)11-16)19(32)30-6-4-12(5-7-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-3,8-12H,4-7H2,1H3
InChIKeyGRRQKTDHGYEAAA-UHFFFAOYSA-N
XLogP4.80
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 118483520) is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is COc1ccc2nnc(C(=O)N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2c1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is GRRQKTDHGYEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-33-16-2-3-17-28-29-18(31(17)11-16)19(32)30-6-4-12(5-7-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-3,8-12H,4-7H2,1H3.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 472.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 118483520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).