N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide

C18H16F3N3O4 — CID 167046726

IUPACN-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C1=CCCC=C1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)27-13-8-6-11(7-9-13)15-23-17(28-24-15)14(10-25)22-16(26)12-4-2-1-3-5-12/h2,4-9,14,25H,1,3,10H2,(H,22,26)/t14-/m0/s1
InChIKeyRNYCGNFAZGGJAW-AWEZNQCLSA-N
MW395.34 g/mol
LogP3.06
Rot. Bonds6

About N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide

N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 167046726) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID167046726
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C1=CCCC=C1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)27-13-8-6-11(7-9-13)15-23-17(28-24-15)14(10-25)22-16(26)12-4-2-1-3-5-12/h2,4-9,14,25H,1,3,10H2,(H,22,26)/t14-/m0/s1
InChIKeyRNYCGNFAZGGJAW-AWEZNQCLSA-N
XLogP3.06
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581882
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
N-[(1S)-1-[3-(4-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
N-[(1S)-1-[3-[4-(fluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581601
5-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-2-carboxamide
CID 134327134
3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide
CID 167186116
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 167046726) is N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide is O=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C1=CCCC=C1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is RNYCGNFAZGGJAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c19-18(20,21)27-13-8-6-11(7-9-13)15-23-17(28-24-15)14(10-25)22-16(26)12-4-2-1-3-5-12/h2,4-9,14,25H,1,3,10H2,(H,22,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide?
N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 167046726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).