2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine

C18H19ClF3N3O2 — CID 156541381

IUPAC2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCOc1ccccc1OC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C18H19ClF3N3O2/c1-2-26-13-7-3-4-8-14(13)27-12-6-5-9-25(11-12)16-10-15(18(20,21)22)23-17(19)24-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3
InChIKeyNXETYHHFYNSNIY-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.60
Rot. Bonds5

About 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine

2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 156541381) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID156541381
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCCOc1ccccc1OC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C18H19ClF3N3O2/c1-2-26-13-7-3-4-8-14(13)27-12-6-5-9-25(11-12)16-10-15(18(20,21)22)23-17(19)24-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3
InChIKeyNXETYHHFYNSNIY-UHFFFAOYSA-N
XLogP4.60
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 156541381) is 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine is CCOc1ccccc1OC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1.
What is the InChIKey of 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is NXETYHHFYNSNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-2-26-13-7-3-4-8-14(13)27-12-6-5-9-25(11-12)16-10-15(18(20,21)22)23-17(19)24-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3.
What are the key properties of 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 401.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-ethoxyphenoxy)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 156541381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).