benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate

C24H20F4N6O4 — CID 155272013

IUPACbenzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CNC(=O)OCc1ccccc1)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C24H20F4N6O4/c1-34-18(11-19(32-34)24(26,27)28)21(35)30-17(12-29-23(36)37-13-14-6-3-2-4-7-14)22-31-20(33-38-22)15-8-5-9-16(25)10-15/h2-11,17H,12-13H2,1H3,(H,29,36)(H,30,35)
InChIKeyLSYAUKJTZHEOJD-UHFFFAOYSA-N
MW532.45 g/mol
LogP4.03
Rot. Bonds8

About benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate

benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (PubChem CID 155272013) has the molecular formula C24H20F4N6O4 and a molecular weight of 532.45 g/mol. Its IUPAC name is benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
PubChem CID155272013
Molecular FormulaC24H20F4N6O4
Molecular Weight532.45 g/mol
Exact Mass532.15
IUPAC Namebenzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CNC(=O)OCc1ccccc1)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C24H20F4N6O4/c1-34-18(11-19(32-34)24(26,27)28)21(35)30-17(12-29-23(36)37-13-14-6-3-2-4-7-14)22-31-20(33-38-22)15-8-5-9-16(25)10-15/h2-11,17H,12-13H2,1H3,(H,29,36)(H,30,35)
InChIKeyLSYAUKJTZHEOJD-UHFFFAOYSA-N
XLogP4.03
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (CID 155272013) is benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate is Cn1nc(C(F)(F)F)cc1C(=O)NC(CNC(=O)OCc1ccccc1)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?
The InChIKey is LSYAUKJTZHEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O4/c1-34-18(11-19(32-34)24(26,27)28)21(35)30-17(12-29-23(36)37-13-14-6-3-2-4-7-14)22-31-20(33-38-22)15-8-5-9-16(25)10-15/h2-11,17H,12-13H2,1H3,(H,29,36)(H,30,35).
What are the key properties of benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?
benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 532.45 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 155272013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).