1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C18H21F3N4O — CID 120859036

IUPAC1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(C3(C(F)(F)F)CCN(Cc4ccccc4)C3)n2)CCC1
InChIInChI=1S/C18H21F3N4O/c19-18(20,21)16(15-23-14(24-26-15)17(22)7-4-8-17)9-10-25(12-16)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,22H2
InChIKeyTZZRRZJGKRMSQJ-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.11
Rot. Bonds4

About 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859036) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859036
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(C3(C(F)(F)F)CCN(Cc4ccccc4)C3)n2)CCC1
InChIInChI=1S/C18H21F3N4O/c19-18(20,21)16(15-23-14(24-26-15)17(22)7-4-8-17)9-10-25(12-16)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,22H2
InChIKeyTZZRRZJGKRMSQJ-UHFFFAOYSA-N
XLogP3.11
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(trifluoromethyl)pyrrolidin-3-amine
CID 53403180
1-[5-(1-benzylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852442
1-benzyl-3-(3-chloro-5-methylphenyl)-3-(trifluoromethyl)pyrrolidine
CID 66836555
1-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851992
1-benzyl-4-(1,2,4-oxadiazol-3-yl)piperidin-4-amine
CID 43559187
1-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851270
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
1-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853991
[3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-methylpiperidin-1-yl]-phenylmethanone
CID 120864606
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 120863736
1-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-3-benzylurea;hydrochloride
CID 120855897
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859036) is 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(C3(C(F)(F)F)CCN(Cc4ccccc4)C3)n2)CCC1.
What is the InChIKey of 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is TZZRRZJGKRMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c19-18(20,21)16(15-23-14(24-26-15)17(22)7-4-8-17)9-10-25(12-16)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,22H2.
What are the key properties of 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 366.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).