[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate

C19H18ClF3N2O3 — CID 1486944

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H18ClF3N2O3/c1-27-14-4-2-12(3-5-14)18(26)28-15-6-8-25(9-7-15)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-11,15H,6-9H2,1H3
InChIKeyMDAXMXGTGSDSPX-UHFFFAOYSA-N
MW414.81 g/mol
LogP4.59
Rot. Bonds4

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate (PubChem CID 1486944) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate
PubChem CID1486944
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H18ClF3N2O3/c1-27-14-4-2-12(3-5-14)18(26)28-15-6-8-25(9-7-15)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-11,15H,6-9H2,1H3
InChIKeyMDAXMXGTGSDSPX-UHFFFAOYSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate (CID 1486944) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate?
The InChIKey is MDAXMXGTGSDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-27-14-4-2-12(3-5-14)18(26)28-15-6-8-25(9-7-15)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate has a molecular weight of 414.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 1486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).