4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile

C18H22FN5O — CID 95606335

IUPAC4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile
SMILESCc1nc(CN2CCC[C@@H](N(C)Cc3cc(C#N)ccc3F)C2)no1
InChIInChI=1S/C18H22FN5O/c1-13-21-18(22-25-13)12-24-7-3-4-16(11-24)23(2)10-15-8-14(9-20)5-6-17(15)19/h5-6,8,16H,3-4,7,10-12H2,1-2H3/t16-/m1/s1
InChIKeyWNEMWKJGQPRJEP-MRXNPFEDSA-N
MW343.41 g/mol
LogP2.49
Rot. Bonds5

About 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile

4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 95606335) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile
PubChem CID95606335
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile
SMILESCc1nc(CN2CCC[C@@H](N(C)Cc3cc(C#N)ccc3F)C2)no1
InChIInChI=1S/C18H22FN5O/c1-13-21-18(22-25-13)12-24-7-3-4-16(11-24)23(2)10-15-8-14(9-20)5-6-17(15)19/h5-6,8,16H,3-4,7,10-12H2,1-2H3/t16-/m1/s1
InChIKeyWNEMWKJGQPRJEP-MRXNPFEDSA-N
XLogP2.49
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile (CID 95606335) is 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile is Cc1nc(CN2CCC[C@@H](N(C)Cc3cc(C#N)ccc3F)C2)no1.
What is the InChIKey of 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is WNEMWKJGQPRJEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-13-21-18(22-25-13)12-24-7-3-4-16(11-24)23(2)10-15-8-14(9-20)5-6-17(15)19/h5-6,8,16H,3-4,7,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile?
4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 343.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 95606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).