tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate

C32H34ClF3N6O6 — CID 172632518

IUPACtert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H34ClF3N6O6/c1-6-22-25(40-11-13-41(14-12-40)30(45)48-31(2,3)4)26(44)27-28(39-29(47-27)18-9-10-37-24(15-18)46-5)42(22)17-23(43)38-21-8-7-19(16-20(21)33)32(34,35)36/h7-10,15-16H,6,11-14,17H2,1-5H3,(H,38,43)
InChIKeyFYEDPLZQTZUHHE-UHFFFAOYSA-N
MW691.11 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 172632518) has the molecular formula C32H34ClF3N6O6 and a molecular weight of 691.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate
PubChem CID172632518
Molecular FormulaC32H34ClF3N6O6
Molecular Weight691.11 g/mol
Exact Mass690.22
IUPAC Nametert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H34ClF3N6O6/c1-6-22-25(40-11-13-41(14-12-40)30(45)48-31(2,3)4)26(44)27-28(39-29(47-27)18-9-10-37-24(15-18)46-5)42(22)17-23(43)38-21-8-7-19(16-20(21)33)32(34,35)36/h7-10,15-16H,6,11-14,17H2,1-5H3,(H,38,43)
InChIKeyFYEDPLZQTZUHHE-UHFFFAOYSA-N
XLogP5.99
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.11
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate (CID 172632518) is tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate?
The InChIKey is FYEDPLZQTZUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N6O6/c1-6-22-25(40-11-13-41(14-12-40)30(45)48-31(2,3)4)26(44)27-28(39-29(47-27)18-9-10-37-24(15-18)46-5)42(22)17-23(43)38-21-8-7-19(16-20(21)33)32(34,35)36/h7-10,15-16H,6,11-14,17H2,1-5H3,(H,38,43).
What are the key properties of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 691.11 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172632518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).