2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate

C19H18ClF4N3O2 — CID 3421238

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H18ClF4N3O2/c20-16-11-14(19(22,23)24)12-25-17(16)27-7-5-26(6-8-27)9-10-29-18(28)13-1-3-15(21)4-2-13/h1-4,11-12H,5-10H2
InChIKeyFRHLLHACUPDBPI-UHFFFAOYSA-N
MW431.82 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate (PubChem CID 3421238) has the molecular formula C19H18ClF4N3O2 and a molecular weight of 431.82 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate
PubChem CID3421238
Molecular FormulaC19H18ClF4N3O2
Molecular Weight431.82 g/mol
Exact Mass431.10
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate
SMILESO=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H18ClF4N3O2/c20-16-11-14(19(22,23)24)12-25-17(16)27-7-5-26(6-8-27)9-10-29-18(28)13-1-3-15(21)4-2-13/h1-4,11-12H,5-10H2
InChIKeyFRHLLHACUPDBPI-UHFFFAOYSA-N
XLogP3.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate (CID 3421238) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate is O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate?
The InChIKey is FRHLLHACUPDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O2/c20-16-11-14(19(22,23)24)12-25-17(16)27-7-5-26(6-8-27)9-10-29-18(28)13-1-3-15(21)4-2-13/h1-4,11-12H,5-10H2.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate has a molecular weight of 431.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 3421238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).