4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile

C19H17F2N3O — CID 90654715

IUPAC4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H17F2N3O/c20-14-3-6-18(21)17(7-14)16-8-19(25)24(11-13(16)10-23)15-4-1-12(9-22)2-5-15/h1-7,13,16H,8,10-11,23H2/t13-,16-/m0/s1
InChIKeyQIPHKAKIYMTZAD-BBRMVZONSA-N
MW341.36 g/mol
LogP2.93
Rot. Bonds3

About 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile

4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile (PubChem CID 90654715) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile
PubChem CID90654715
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H17F2N3O/c20-14-3-6-18(21)17(7-14)16-8-19(25)24(11-13(16)10-23)15-4-1-12(9-22)2-5-15/h1-7,13,16H,8,10-11,23H2/t13-,16-/m0/s1
InChIKeyQIPHKAKIYMTZAD-BBRMVZONSA-N
XLogP2.93
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile (CID 90654715) is 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile is N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1.
What is the InChIKey of 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile?
The InChIKey is QIPHKAKIYMTZAD-BBRMVZONSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-14-3-6-18(21)17(7-14)16-8-19(25)24(11-13(16)10-23)15-4-1-12(9-22)2-5-15/h1-7,13,16H,8,10-11,23H2/t13-,16-/m0/s1.
What are the key properties of 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile?
4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile has a molecular weight of 341.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile is sourced from PubChem (CID 90654715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).