1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one

C19H17Cl3F3N3O2 — CID 55770993

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H17Cl3F3N3O2/c20-13-2-1-3-15(17(13)22)30-9-4-16(29)27-5-7-28(8-6-27)18-14(21)10-12(11-26-18)19(23,24)25/h1-3,10-11H,4-9H2
InChIKeyYHTRKOPULDXESR-UHFFFAOYSA-N
MW482.72 g/mol
LogP5.18
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one (PubChem CID 55770993) has the molecular formula C19H17Cl3F3N3O2 and a molecular weight of 482.72 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
PubChem CID55770993
Molecular FormulaC19H17Cl3F3N3O2
Molecular Weight482.72 g/mol
Exact Mass481.03
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H17Cl3F3N3O2/c20-13-2-1-3-15(17(13)22)30-9-4-16(29)27-5-7-28(8-6-27)18-14(21)10-12(11-26-18)19(23,24)25/h1-3,10-11H,4-9H2
InChIKeyYHTRKOPULDXESR-UHFFFAOYSA-N
XLogP5.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one (CID 55770993) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one is O=C(CCOc1cccc(Cl)c1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
The InChIKey is YHTRKOPULDXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3F3N3O2/c20-13-2-1-3-15(17(13)22)30-9-4-16(29)27-5-7-28(8-6-27)18-14(21)10-12(11-26-18)19(23,24)25/h1-3,10-11H,4-9H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one has a molecular weight of 482.72 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 55770993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).