tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

C24H24F6N4O5 — CID 86729587

IUPACtert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
SMILESCOc1nc(-c2nnc(C(C)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H24F6N4O5/c1-21(2,3)39-20(35)31-15-11-14(23(25,26)27)17(36-5)32-16(15)18-33-34-19(38-18)22(4,24(28,29)30)37-12-13-9-7-6-8-10-13/h6-11H,12H2,1-5H3,(H,31,35)
InChIKeyKOWRVQBJLXSWIZ-UHFFFAOYSA-N
MW562.47 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (PubChem CID 86729587) has the molecular formula C24H24F6N4O5 and a molecular weight of 562.47 g/mol. Its IUPAC name is tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
PubChem CID86729587
Molecular FormulaC24H24F6N4O5
Molecular Weight562.47 g/mol
Exact Mass562.17
IUPAC Nametert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
SMILESCOc1nc(-c2nnc(C(C)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H24F6N4O5/c1-21(2,3)39-20(35)31-15-11-14(23(25,26)27)17(36-5)32-16(15)18-33-34-19(38-18)22(4,24(28,29)30)37-12-13-9-7-6-8-10-13/h6-11H,12H2,1-5H3,(H,31,35)
InChIKeyKOWRVQBJLXSWIZ-UHFFFAOYSA-N
XLogP6.50
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (CID 86729587) is tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is COc1nc(-c2nnc(C(C)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?
The InChIKey is KOWRVQBJLXSWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O5/c1-21(2,3)39-20(35)31-15-11-14(23(25,26)27)17(36-5)32-16(15)18-33-34-19(38-18)22(4,24(28,29)30)37-12-13-9-7-6-8-10-13/h6-11H,12H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?
tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate has a molecular weight of 562.47 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 86729587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).