N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

C22H21F3N4O2 — CID 71452900

IUPACN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H21F3N4O2/c1-15-27-11-18(12-28-15)20-5-3-2-4-16(20)8-9-26-21(30)17-6-7-19(29-10-17)13-31-14-22(23,24)25/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)
InChIKeyCYAJYYTXFRNRLB-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.90
Rot. Bonds8

About N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (PubChem CID 71452900) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
PubChem CID71452900
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H21F3N4O2/c1-15-27-11-18(12-28-15)20-5-3-2-4-16(20)8-9-26-21(30)17-6-7-19(29-10-17)13-31-14-22(23,24)25/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)
InChIKeyCYAJYYTXFRNRLB-UHFFFAOYSA-N
XLogP3.90
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (CID 71452900) is N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The InChIKey is CYAJYYTXFRNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-15-27-11-18(12-28-15)20-5-3-2-4-16(20)8-9-26-21(30)17-6-7-19(29-10-17)13-31-14-22(23,24)25/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30).
What are the key properties of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 71452900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).