4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile

C24H27F3N4O — CID 171773588

IUPAC4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCN(CC(F)F)CC2)cc1F
InChIInChI=1S/C24H27F3N4O/c25-22-13-18(2-3-19(22)14-28)21-12-17(11-20-15-29-5-10-32-20)1-4-23(21)31-8-6-30(7-9-31)16-24(26)27/h1-4,12-13,20,24,29H,5-11,15-16H2
InChIKeyQGCFBLQUKKTZFJ-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.28
Rot. Bonds6

About 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile

4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile (PubChem CID 171773588) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
PubChem CID171773588
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCN(CC(F)F)CC2)cc1F
InChIInChI=1S/C24H27F3N4O/c25-22-13-18(2-3-19(22)14-28)21-12-17(11-20-15-29-5-10-32-20)1-4-23(21)31-8-6-30(7-9-31)16-24(26)27/h1-4,12-13,20,24,29H,5-11,15-16H2
InChIKeyQGCFBLQUKKTZFJ-UHFFFAOYSA-N
XLogP3.28
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile (CID 171773588) is 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(CC3CNCCO3)ccc2N2CCN(CC(F)F)CC2)cc1F.
What is the InChIKey of 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is QGCFBLQUKKTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-22-13-18(2-3-19(22)14-28)21-12-17(11-20-15-29-5-10-32-20)1-4-23(21)31-8-6-30(7-9-31)16-24(26)27/h1-4,12-13,20,24,29H,5-11,15-16H2.
What are the key properties of 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile?
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 444.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).