1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide

C14H19ClFN3O — CID 114453785

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide
SMILESCN(C)C(=O)C1CNCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H19ClFN3O/c1-18(2)14(20)13-8-17-3-4-19(13)9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3
InChIKeyKHWBCPAOWDDDAX-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.34
Rot. Bonds3

About 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide

1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide (PubChem CID 114453785) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide
PubChem CID114453785
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide
SMILESCN(C)C(=O)C1CNCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H19ClFN3O/c1-18(2)14(20)13-8-17-3-4-19(13)9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3
InChIKeyKHWBCPAOWDDDAX-UHFFFAOYSA-N
XLogP1.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide (CID 114453785) is 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide is CN(C)C(=O)C1CNCCN1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide?
The InChIKey is KHWBCPAOWDDDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-18(2)14(20)13-8-17-3-4-19(13)9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide?
1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide has a molecular weight of 299.78 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-N,N-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 114453785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).