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

C18H23ClF3N3O2 — CID 70821803

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone
SMILESO=C(COC1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3N3O2/c19-15-10-13(18(20,21)22)11-23-17(15)25-8-6-24(7-9-25)16(26)12-27-14-4-2-1-3-5-14/h10-11,14H,1-9,12H2
InChIKeyBCTNULCEMLAOTR-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.75
Rot. Bonds4

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

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone (PubChem CID 70821803) has the molecular formula C18H23ClF3N3O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone
PubChem CID70821803
Molecular FormulaC18H23ClF3N3O2
Molecular Weight405.85 g/mol
Exact Mass405.14
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone
SMILESO=C(COC1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3N3O2/c19-15-10-13(18(20,21)22)11-23-17(15)25-8-6-24(7-9-25)16(26)12-27-14-4-2-1-3-5-14/h10-11,14H,1-9,12H2
InChIKeyBCTNULCEMLAOTR-UHFFFAOYSA-N
XLogP3.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone (CID 70821803) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone is O=C(COC1CCCCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone?
The InChIKey is BCTNULCEMLAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O2/c19-15-10-13(18(20,21)22)11-23-17(15)25-8-6-24(7-9-25)16(26)12-27-14-4-2-1-3-5-14/h10-11,14H,1-9,12H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexyloxyethanone has a molecular weight of 405.85 g/mol, XLogP of 3.75, 4 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]-2-cyclohexyloxyethanone is sourced from PubChem (CID 70821803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).