N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

C21H25ClFN3O — CID 113109121

IUPACN-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O/c1-15-13-16(2)20(19(22)14-15)24-21(27)26-11-9-25(10-12-26)8-7-17-3-5-18(23)6-4-17/h3-6,13-14H,7-12H2,1-2H3,(H,24,27)
InChIKeyYLXLQEDBMRDUBK-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.49
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 113109121) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID113109121
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O/c1-15-13-16(2)20(19(22)14-15)24-21(27)26-11-9-25(10-12-26)8-7-17-3-5-18(23)6-4-17/h3-6,13-14H,7-12H2,1-2H3,(H,24,27)
InChIKeyYLXLQEDBMRDUBK-UHFFFAOYSA-N
XLogP4.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dichlorophenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109157
N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110807
4-[2-(4-methoxyphenyl)ethyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113109503
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
N-(2-chloro-4,6-dimethylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113392
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
N-(2-chloro-4,6-dimethylphenyl)-3-[2-(4-fluorophenyl)ethylamino]propanamide
CID 109025156
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 108987995
4-pentyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110801
N-(2-chloro-4,6-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108990335

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 113109121) is N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is Cc1cc(C)c(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is YLXLQEDBMRDUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-15-13-16(2)20(19(22)14-15)24-21(27)26-11-9-25(10-12-26)8-7-17-3-5-18(23)6-4-17/h3-6,13-14H,7-12H2,1-2H3,(H,24,27).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 389.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).