N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H27F3N4O3 — CID 134609599

IUPACN-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O3/c1-16-22(19-12-23(17-5-9-36-10-6-17)33-24(13-19)30-7-8-34)14-21(15-31-16)32-25(35)18-3-2-4-20(11-18)26(27,28)29/h2-4,11-15,17,34H,5-10H2,1H3,(H,30,33)(H,32,35)
InChIKeyGTKHIKTZPNHVCJ-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.02
Rot. Bonds7

About N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609599) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609599
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O3/c1-16-22(19-12-23(17-5-9-36-10-6-17)33-24(13-19)30-7-8-34)14-21(15-31-16)32-25(35)18-3-2-4-20(11-18)26(27,28)29/h2-4,11-15,17,34H,5-10H2,1H3,(H,30,33)(H,32,35)
InChIKeyGTKHIKTZPNHVCJ-UHFFFAOYSA-N
XLogP5.02
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609599) is N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GTKHIKTZPNHVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16-22(19-12-23(17-5-9-36-10-6-17)33-24(13-19)30-7-8-34)14-21(15-31-16)32-25(35)18-3-2-4-20(11-18)26(27,28)29/h2-4,11-15,17,34H,5-10H2,1H3,(H,30,33)(H,32,35).
What are the key properties of N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).