5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile

C25H19ClF5N3O — CID 59261436

IUPAC5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF5N3O/c26-19-4-8-23(18(12-19)13-32)34-10-9-33(14-16-1-7-21(27)22(28)11-16)15-24(34)17-2-5-20(6-3-17)35-25(29,30)31/h1-8,11-12,24H,9-10,14-15H2
InChIKeyWNYHDNWTVBPMNO-UHFFFAOYSA-N
MW507.89 g/mol
LogP6.45
Rot. Bonds5

About 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile

5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile (PubChem CID 59261436) has the molecular formula C25H19ClF5N3O and a molecular weight of 507.89 g/mol. Its IUPAC name is 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
PubChem CID59261436
Molecular FormulaC25H19ClF5N3O
Molecular Weight507.89 g/mol
Exact Mass507.11
IUPAC Name5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF5N3O/c26-19-4-8-23(18(12-19)13-32)34-10-9-33(14-16-1-7-21(27)22(28)11-16)15-24(34)17-2-5-20(6-3-17)35-25(29,30)31/h1-8,11-12,24H,9-10,14-15H2
InChIKeyWNYHDNWTVBPMNO-UHFFFAOYSA-N
XLogP6.45
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
CID 59261837
4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123760799
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 143237586
1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl]piperazine
CID 143237964
1-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)piperazine
CID 149167124
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
CID 51078356
4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 59261800
2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile
CID 25164947
4-[(3-chloro-5-methylphenyl)methyl]-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine
CID 11705679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile (CID 59261436) is 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The InChIKey is WNYHDNWTVBPMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O/c26-19-4-8-23(18(12-19)13-32)34-10-9-33(14-16-1-7-21(27)22(28)11-16)15-24(34)17-2-5-20(6-3-17)35-25(29,30)31/h1-8,11-12,24H,9-10,14-15H2.
What are the key properties of 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile has a molecular weight of 507.89 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(3,4-difluorophenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59261436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).