2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H18ClF4N3O2 — CID 6733656

IUPAC2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c(F)cccc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18ClF4N3O2/c20-15-2-1-3-16(21)14(15)6-11-29-18(28)27-9-7-26(8-10-27)17-5-4-13(12-25-17)19(22,23)24/h1-5,12H,6-11H2
InChIKeySVQBGVRIPGWWCJ-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.39
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733656) has the molecular formula C19H18ClF4N3O2 and a molecular weight of 431.82 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733656
Molecular FormulaC19H18ClF4N3O2
Molecular Weight431.82 g/mol
Exact Mass431.10
IUPAC Name2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c(F)cccc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18ClF4N3O2/c20-15-2-1-3-16(21)14(15)6-11-29-18(28)27-9-7-26(8-10-27)17-5-4-13(12-25-17)19(22,23)24/h1-5,12H,6-11H2
InChIKeySVQBGVRIPGWWCJ-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733656) is 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCc1c(F)cccc1Cl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SVQBGVRIPGWWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O2/c20-15-2-1-3-16(21)14(15)6-11-29-18(28)27-9-7-26(8-10-27)17-5-4-13(12-25-17)19(22,23)24/h1-5,12H,6-11H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 431.82 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).