[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid

C16H16F3N3O6 — CID 166745773

IUPAC[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
SMILESO=C(O)NC1COC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1
InChIInChI=1S/C16H16F3N3O6/c17-16(18,19)11-3-1-9(13-21-22-15(25)28-13)5-8(11)2-4-12-26-6-10(7-27-12)20-14(23)24/h1,3,5,10,12,20H,2,4,6-7H2,(H,22,25)(H,23,24)
InChIKeySUKRBCCZEHXRBJ-UHFFFAOYSA-N
MW403.31 g/mol
LogP1.99
Rot. Bonds5

About [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid

[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid (PubChem CID 166745773) has the molecular formula C16H16F3N3O6 and a molecular weight of 403.31 g/mol. Its IUPAC name is [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
PubChem CID166745773
Molecular FormulaC16H16F3N3O6
Molecular Weight403.31 g/mol
Exact Mass403.10
IUPAC Name[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
SMILESO=C(O)NC1COC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1
InChIInChI=1S/C16H16F3N3O6/c17-16(18,19)11-3-1-9(13-21-22-15(25)28-13)5-8(11)2-4-12-26-6-10(7-27-12)20-14(23)24/h1,3,5,10,12,20H,2,4,6-7H2,(H,22,25)(H,23,24)
InChIKeySUKRBCCZEHXRBJ-UHFFFAOYSA-N
XLogP1.99
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761125
5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761045
5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761221
5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761030
5-[4-(trifluoromethyl)-3-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745483
5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761131
5-[3-[(4-aminocyclohexyl)methyl-methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761229
5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745475
5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745490
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 858350
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
5-[4-(benzylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 102035420

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid (CID 166745773) is [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid is O=C(O)NC1COC(CCc2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1.
What is the InChIKey of [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is SUKRBCCZEHXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O6/c17-16(18,19)11-3-1-9(13-21-22-15(25)28-13)5-8(11)2-4-12-26-6-10(7-27-12)20-14(23)24/h1,3,5,10,12,20H,2,4,6-7H2,(H,22,25)(H,23,24).
What are the key properties of [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
[2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 403.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 166745773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).