N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

C25H31F3N6O3 — CID 10839699

IUPACN,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIInChI=1S/C25H31F3N6O3/c1-17-21-22(18(24(35)32(2)3)15-30-23(21)37-31-17)29-9-6-10-33-11-13-34(14-12-33)19-7-4-5-8-20(19)36-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,30)
InChIKeyZRJVAAUGVXMZKM-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.80
Rot. Bonds9

About N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 10839699) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
PubChem CID10839699
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC NameN,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIInChI=1S/C25H31F3N6O3/c1-17-21-22(18(24(35)32(2)3)15-30-23(21)37-31-17)29-9-6-10-33-11-13-34(14-12-33)19-7-4-5-8-20(19)36-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,30)
InChIKeyZRJVAAUGVXMZKM-UHFFFAOYSA-N
XLogP3.80
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 10839699) is N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is Cc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12.
What is the InChIKey of N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is ZRJVAAUGVXMZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-17-21-22(18(24(35)32(2)3)15-30-23(21)37-31-17)29-9-6-10-33-11-13-34(14-12-33)19-7-4-5-8-20(19)36-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,30).
What are the key properties of N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10839699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).