5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C14H14F3N3O2 — CID 167757820

IUPAC5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(C[C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)21-11-3-1-10(2-4-11)13-19-12(22-20-13)7-9-5-6-18-8-9/h1-4,9,18H,5-8H2/t9-/m0/s1
InChIKeyPNXZKIGLEWFGLC-VIFPVBQESA-N
MW313.28 g/mol
LogP2.79
Rot. Bonds4

About 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 167757820) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID167757820
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(C[C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)21-11-3-1-10(2-4-11)13-19-12(22-20-13)7-9-5-6-18-8-9/h1-4,9,18H,5-8H2/t9-/m0/s1
InChIKeyPNXZKIGLEWFGLC-VIFPVBQESA-N
XLogP2.79
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120842104
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
3-(2-methyl-1,3-oxazol-4-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 114282546
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120839834
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 167757820) is 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(-c2noc(C[C@@H]3CCNC3)n2)cc1.
What is the InChIKey of 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is PNXZKIGLEWFGLC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)21-11-3-1-10(2-4-11)13-19-12(22-20-13)7-9-5-6-18-8-9/h1-4,9,18H,5-8H2/t9-/m0/s1.
What are the key properties of 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 313.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167757820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).