tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C26H30F3N3O3 — CID 162079300

IUPACtert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)N(CCc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30F3N3O3/c1-17(2)32(24(33)35-25(3,4)5)15-14-22-30-31-23(34-22)21-9-7-6-8-19(21)16-18-10-12-20(13-11-18)26(27,28)29/h6-13,17H,14-16H2,1-5H3
InChIKeyYXKVXPYBECAFFR-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.53
Rot. Bonds7

About tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 162079300) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID162079300
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Nametert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)N(CCc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30F3N3O3/c1-17(2)32(24(33)35-25(3,4)5)15-14-22-30-31-23(34-22)21-9-7-6-8-19(21)16-18-10-12-20(13-11-18)26(27,28)29/h6-13,17H,14-16H2,1-5H3
InChIKeyYXKVXPYBECAFFR-UHFFFAOYSA-N
XLogP6.53
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 162079300) is tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)N(CCc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is YXKVXPYBECAFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-17(2)32(24(33)35-25(3,4)5)15-14-22-30-31-23(34-22)21-9-7-6-8-19(21)16-18-10-12-20(13-11-18)26(27,28)29/h6-13,17H,14-16H2,1-5H3.
What are the key properties of tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 489.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 162079300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).