2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

C18H17ClF3N3O2 — CID 1483243

IUPAC2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C18H17ClF3N3O2/c19-14-2-1-3-15(10-14)24-6-8-25(9-7-24)16-5-4-13(11-23-16)17(26)27-12-18(20,21)22/h1-5,10-11H,6-9,12H2
InChIKeyJBVPUSLIHNAMHI-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.78
Rot. Bonds4

About 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 1483243) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID1483243
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C18H17ClF3N3O2/c19-14-2-1-3-15(10-14)24-6-8-25(9-7-24)16-5-4-13(11-23-16)17(26)27-12-18(20,21)22/h1-5,10-11H,6-9,12H2
InChIKeyJBVPUSLIHNAMHI-UHFFFAOYSA-N
XLogP3.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 72106
CID 72106
CID 127728
CID 127728
CID 1483244
CID 1483244
CID 3609289
CID 3609289
CID 2746550
CID 2746550
CID 23642329
CID 23642329
CID 24750561
CID 24750561
CID 24751017
CID 24751017
CID 24751577
CID 24751577
CID 24751710
CID 24751710
CID 24751850
CID 24751850
CID 24751851
CID 24751851

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 1483243) is 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is O=C(OCC(F)(F)F)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JBVPUSLIHNAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-14-2-1-3-15(10-14)24-6-8-25(9-7-24)16-5-4-13(11-23-16)17(26)27-12-18(20,21)22/h1-5,10-11H,6-9,12H2.
What are the key properties of 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 399.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 1483243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).