N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide

C21H21Cl2F3N4O2 — CID 23140412

IUPACN-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H21Cl2F3N4O2/c22-17-2-1-3-18(23)19(17)27-20(31)30-12-15(13-30)29-10-8-28(9-11-29)14-4-6-16(7-5-14)32-21(24,25)26/h1-7,15H,8-13H2,(H,27,31)
InChIKeyCYOKIFNEZGGQMH-UHFFFAOYSA-N
MW489.33 g/mol
LogP4.93
Rot. Bonds4

About N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide

N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23140412) has the molecular formula C21H21Cl2F3N4O2 and a molecular weight of 489.33 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
PubChem CID23140412
Molecular FormulaC21H21Cl2F3N4O2
Molecular Weight489.33 g/mol
Exact Mass488.10
IUPAC NameN-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H21Cl2F3N4O2/c22-17-2-1-3-18(23)19(17)27-20(31)30-12-15(13-30)29-10-8-28(9-11-29)14-4-6-16(7-5-14)32-21(24,25)26/h1-7,15H,8-13H2,(H,27,31)
InChIKeyCYOKIFNEZGGQMH-UHFFFAOYSA-N
XLogP4.93
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23140412) is N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The InChIKey is CYOKIFNEZGGQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O2/c22-17-2-1-3-18(23)19(17)27-20(31)30-12-15(13-30)29-10-8-28(9-11-29)14-4-6-16(7-5-14)32-21(24,25)26/h1-7,15H,8-13H2,(H,27,31).
What are the key properties of N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 489.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23140412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).