1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C21H29ClFN3O2 — CID 55679461

IUPAC1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H29ClFN3O2/c1-21(2,3)20(28)26-8-4-5-18(26)19(27)25-11-9-24(10-12-25)14-15-6-7-16(23)13-17(15)22/h6-7,13,18H,4-5,8-12,14H2,1-3H3
InChIKeyZRGKFDXVMLEVII-UHFFFAOYSA-N
MW409.93 g/mol
LogP3.16
Rot. Bonds3

About 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 55679461) has the molecular formula C21H29ClFN3O2 and a molecular weight of 409.93 g/mol. Its IUPAC name is 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID55679461
Molecular FormulaC21H29ClFN3O2
Molecular Weight409.93 g/mol
Exact Mass409.19
IUPAC Name1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H29ClFN3O2/c1-21(2,3)20(28)26-8-4-5-18(26)19(27)25-11-9-24(10-12-25)14-15-6-7-16(23)13-17(15)22/h6-7,13,18H,4-5,8-12,14H2,1-3H3
InChIKeyZRGKFDXVMLEVII-UHFFFAOYSA-N
XLogP3.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 55679461) is 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZRGKFDXVMLEVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O2/c1-21(2,3)20(28)26-8-4-5-18(26)19(27)25-11-9-24(10-12-25)14-15-6-7-16(23)13-17(15)22/h6-7,13,18H,4-5,8-12,14H2,1-3H3.
What are the key properties of 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 409.93 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 55679461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).