N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

C20H21ClF3N3O2 — CID 3786041

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2C)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-13-12-26(9-10-27(13)15-4-6-16(29-2)7-5-15)19(28)25-14-3-8-18(21)17(11-14)20(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyGVYLADDBLGSNII-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.11
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 3786041) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID3786041
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2C)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-13-12-26(9-10-27(13)15-4-6-16(29-2)7-5-15)19(28)25-14-3-8-18(21)17(11-14)20(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyGVYLADDBLGSNII-UHFFFAOYSA-N
XLogP5.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3830556
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2957595
(3R)-N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2211440
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106223

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (CID 3786041) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2C)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is GVYLADDBLGSNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-13-12-26(9-10-27(13)15-4-6-16(29-2)7-5-15)19(28)25-14-3-8-18(21)17(11-14)20(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3786041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).