2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H18Cl2F3N3O2 — CID 6733725

IUPAC2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(16(21)11-15)5-10-29-18(28)27-8-6-26(7-9-27)17-4-2-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2
InChIKeyQRBAAAHGSUECNZ-UHFFFAOYSA-N
MW448.27 g/mol
LogP4.91
Rot. Bonds4

About 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733725) has the molecular formula C19H18Cl2F3N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733725
Molecular FormulaC19H18Cl2F3N3O2
Molecular Weight448.27 g/mol
Exact Mass447.07
IUPAC Name2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(16(21)11-15)5-10-29-18(28)27-8-6-26(7-9-27)17-4-2-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2
InChIKeyQRBAAAHGSUECNZ-UHFFFAOYSA-N
XLogP4.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733725) is 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCc1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QRBAAAHGSUECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(16(21)11-15)5-10-29-18(28)27-8-6-26(7-9-27)17-4-2-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2.
What are the key properties of 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 448.27 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).