N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide

C30H27F3N4O3 — CID 10209377

IUPACN-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)NCc1ccccc1-c1cccnc1C(=O)NCCc1ccccn1
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-10-5-7-21(19-24)13-14-27(38)37-20-22-8-1-2-11-25(22)26-12-6-17-35-28(26)29(39)36-18-15-23-9-3-4-16-34-23/h1-12,16-17,19H,13-15,18,20H2,(H,36,39)(H,37,38)
InChIKeyQAQBXGVBTZYIII-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.26
Rot. Bonds11

About N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide

N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 10209377) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide
PubChem CID10209377
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC NameN-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)NCc1ccccc1-c1cccnc1C(=O)NCCc1ccccn1
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-10-5-7-21(19-24)13-14-27(38)37-20-22-8-1-2-11-25(22)26-12-6-17-35-28(26)29(39)36-18-15-23-9-3-4-16-34-23/h1-12,16-17,19H,13-15,18,20H2,(H,36,39)(H,37,38)
InChIKeyQAQBXGVBTZYIII-UHFFFAOYSA-N
XLogP5.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide (CID 10209377) is N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide is O=C(CCc1cccc(OC(F)(F)F)c1)NCc1ccccc1-c1cccnc1C(=O)NCCc1ccccn1.
What is the InChIKey of N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is QAQBXGVBTZYIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-10-5-7-21(19-24)13-14-27(38)37-20-22-8-1-2-11-25(22)26-12-6-17-35-28(26)29(39)36-18-15-23-9-3-4-16-34-23/h1-12,16-17,19H,13-15,18,20H2,(H,36,39)(H,37,38).
What are the key properties of N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide?
N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 10209377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).