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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Related Compounds

2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
CID 171831623
2-fluoro-4-[2-(5-methoxypyrazin-2-yl)-5-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773374
2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171831492
2-fluoro-4-[3-(morpholin-2-ylmethyl)-2-(1,3-oxazol-4-yl)phenyl]benzonitrile
CID 171773651
2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
CID 171773521
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 175639082
2-[(4-bromophenyl)methyl]morpholine
CID 66730468
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate
CID 171773382
4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile
CID 176613810
5-bromo-N-[5-(morpholin-2-ylmethyl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
CID 175010773

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).