2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium

C28H35FN3O2+ — CID 171831623

IUPAC2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
SMILESC[N+]#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCC(C3CCCO3)CC2)cc1F
InChIInChI=1S/C28H35FN3O2/c1-30-18-23-6-5-22(17-26(23)29)25-16-20(15-24-19-31-10-14-33-24)4-7-27(25)32-11-8-21(9-12-32)28-3-2-13-34-28/h4-7,16-17,21,24,28,31H,2-3,8-15,19H2,1H3/q+1
InChIKeyPWQLULCZXXSGQU-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.73
Rot. Bonds5

About 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium

2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium (PubChem CID 171831623) has the molecular formula C28H35FN3O2+ and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
PubChem CID171831623
Molecular FormulaC28H35FN3O2+
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
SMILESC[N+]#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCC(C3CCCO3)CC2)cc1F
InChIInChI=1S/C28H35FN3O2/c1-30-18-23-6-5-22(17-26(23)29)25-16-20(15-24-19-31-10-14-33-24)4-7-27(25)32-11-8-21(9-12-32)28-3-2-13-34-28/h4-7,16-17,21,24,28,31H,2-3,8-15,19H2,1H3/q+1
InChIKeyPWQLULCZXXSGQU-UHFFFAOYSA-N
XLogP4.73
TPSA38.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium?
The IUPAC name of 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium (CID 171831623) is 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium.
What is the SMILES notation for 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium?
The canonical SMILES for 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium is C[N+]#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCC(C3CCCO3)CC2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium?
The InChIKey is PWQLULCZXXSGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN3O2/c1-30-18-23-6-5-22(17-26(23)29)25-16-20(15-24-19-31-10-14-33-24)4-7-27(25)32-11-8-21(9-12-32)28-3-2-13-34-28/h4-7,16-17,21,24,28,31H,2-3,8-15,19H2,1H3/q+1.
What are the key properties of 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium?
2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium has a molecular weight of 464.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium is sourced from PubChem (CID 171831623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).