4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one

C27H30Cl2FN3O — CID 58358828

IUPAC4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one
SMILESCc1c(C(=O)CCC(CF)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C27H30Cl2FN3O/c1-19-22(17-25(31(19)2)20-7-4-3-5-8-20)26(34)12-11-21(18-30)32-13-15-33(16-14-32)24-10-6-9-23(28)27(24)29/h3-10,17,21H,11-16,18H2,1-2H3
InChIKeyIEKTYUNOJUSZGT-UHFFFAOYSA-N
MW502.46 g/mol
LogP6.43
Rot. Bonds8

About 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one

4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one (PubChem CID 58358828) has the molecular formula C27H30Cl2FN3O and a molecular weight of 502.46 g/mol. Its IUPAC name is 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one
PubChem CID58358828
Molecular FormulaC27H30Cl2FN3O
Molecular Weight502.46 g/mol
Exact Mass501.17
IUPAC Name4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one
SMILESCc1c(C(=O)CCC(CF)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C27H30Cl2FN3O/c1-19-22(17-25(31(19)2)20-7-4-3-5-8-20)26(34)12-11-21(18-30)32-13-15-33(16-14-32)24-10-6-9-23(28)27(24)29/h3-10,17,21H,11-16,18H2,1-2H3
InChIKeyIEKTYUNOJUSZGT-UHFFFAOYSA-N
XLogP6.43
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one?
The IUPAC name of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one (CID 58358828) is 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one.
What is the SMILES notation for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one?
The canonical SMILES for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one is Cc1c(C(=O)CCC(CF)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C.
What is the InChIKey of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one?
The InChIKey is IEKTYUNOJUSZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2FN3O/c1-19-22(17-25(31(19)2)20-7-4-3-5-8-20)26(34)12-11-21(18-30)32-13-15-33(16-14-32)24-10-6-9-23(28)27(24)29/h3-10,17,21H,11-16,18H2,1-2H3.
What are the key properties of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one?
4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one has a molecular weight of 502.46 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-5-fluoropentan-1-one is sourced from PubChem (CID 58358828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).