(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

C20H22ClF3N4O2 — CID 100736416

IUPAC(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyIRNRKUCQPXFTBV-GFCCVEGCSA-N
MW442.87 g/mol
LogP4.01
Rot. Bonds5

About (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 100736416) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID100736416
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyIRNRKUCQPXFTBV-GFCCVEGCSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 100736416) is (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is Cc1nc(N2CCC(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is IRNRKUCQPXFTBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
(2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 442.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 100736416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).