N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide

C20H22Cl2FN3O — CID 91370503

IUPACN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3
InChIKeyHLLWPKSARXLMSA-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.88
Rot. Bonds4

About N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide

N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide (PubChem CID 91370503) has the molecular formula C20H22Cl2FN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
PubChem CID91370503
Molecular FormulaC20H22Cl2FN3O
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3
InChIKeyHLLWPKSARXLMSA-UHFFFAOYSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide (CID 91370503) is N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide is Cc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is HLLWPKSARXLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O/c1-13-9-16(23)4-6-18(13)26-8-7-24-11-19(26)20(27)25(2)12-14-10-15(21)3-5-17(14)22/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide?
N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 91370503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).