1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile

C25H23F3N4O — CID 4301946

IUPAC1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C25H23F3N4O/c1-17-5-3-8-22(18(17)2)32-10-9-19(16-29)23(32)24(33)31-13-11-30(12-14-31)21-7-4-6-20(15-21)25(26,27)28/h3-10,15H,11-14H2,1-2H3
InChIKeyQOEKOCVFGFKRRJ-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.95
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile

1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile (PubChem CID 4301946) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
PubChem CID4301946
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C25H23F3N4O/c1-17-5-3-8-22(18(17)2)32-10-9-19(16-29)23(32)24(33)31-13-11-30(12-14-31)21-7-4-6-20(15-21)25(26,27)28/h3-10,15H,11-14H2,1-2H3
InChIKeyQOEKOCVFGFKRRJ-UHFFFAOYSA-N
XLogP4.95
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 126470239
2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
CID 42749040
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42749029

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile (CID 4301946) is 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile is Cc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The InChIKey is QOEKOCVFGFKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-17-5-3-8-22(18(17)2)32-10-9-19(16-29)23(32)24(33)31-13-11-30(12-14-31)21-7-4-6-20(15-21)25(26,27)28/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile?
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile has a molecular weight of 452.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 4301946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).