(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

C16H17F3N6O — CID 175485733

IUPAC(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1nc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)c(F)cc32)no1
InChIInChI=1S/C16H17F3N6O/c1-8-21-15(23-26-8)7-25-14-5-11(19)10(18)4-13(14)22-16(25)24-3-2-9(17)12(20)6-24/h4-5,9,12H,2-3,6-7,20H2,1H3/t9?,12-/m1/s1
InChIKeyWSFALFIJVGGHLH-FFFFSGIJSA-N
MW366.35 g/mol
LogP1.93
Rot. Bonds3

About (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175485733) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175485733
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCc1nc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)c(F)cc32)no1
InChIInChI=1S/C16H17F3N6O/c1-8-21-15(23-26-8)7-25-14-5-11(19)10(18)4-13(14)22-16(25)24-3-2-9(17)12(20)6-24/h4-5,9,12H,2-3,6-7,20H2,1H3/t9?,12-/m1/s1
InChIKeyWSFALFIJVGGHLH-FFFFSGIJSA-N
XLogP1.93
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175485733) is (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is Cc1nc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)c(F)cc32)no1.
What is the InChIKey of (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is WSFALFIJVGGHLH-FFFFSGIJSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-8-21-15(23-26-8)7-25-14-5-11(19)10(18)4-13(14)22-16(25)24-3-2-9(17)12(20)6-24/h4-5,9,12H,2-3,6-7,20H2,1H3/t9?,12-/m1/s1.
What are the key properties of (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 366.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).