1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

C22H17Cl2FN4O — CID 42749029

IUPAC1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2ccc(Cl)cc2Cl)c1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H17Cl2FN4O/c23-16-5-6-19(17(24)13-16)29-8-7-15(14-26)21(29)22(30)28-11-9-27(10-12-28)20-4-2-1-3-18(20)25/h1-8,13H,9-12H2
InChIKeyCKPFTPPMHNVVKF-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.76
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (PubChem CID 42749029) has the molecular formula C22H17Cl2FN4O and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
PubChem CID42749029
Molecular FormulaC22H17Cl2FN4O
Molecular Weight443.31 g/mol
Exact Mass442.08
IUPAC Name1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2ccc(Cl)cc2Cl)c1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H17Cl2FN4O/c23-16-5-6-19(17(24)13-16)29-8-7-15(14-26)21(29)22(30)28-11-9-27(10-12-28)20-4-2-1-3-18(20)25/h1-8,13H,9-12H2
InChIKeyCKPFTPPMHNVVKF-UHFFFAOYSA-N
XLogP4.76
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid
CID 42782225
N-(5-chloro-2-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 18588710
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (CID 42749029) is 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is N#Cc1ccn(-c2ccc(Cl)cc2Cl)c1C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The InChIKey is CKPFTPPMHNVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN4O/c23-16-5-6-19(17(24)13-16)29-8-7-15(14-26)21(29)22(30)28-11-9-27(10-12-28)20-4-2-1-3-18(20)25/h1-8,13H,9-12H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile has a molecular weight of 443.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 42749029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).