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

C26H27F3N4O4 — CID 134609383

IUPACN-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-21(14-20(15-31-16)32-24(35)17-3-2-4-19(11-17)26(27,28)29)18-12-22(25(36)5-9-37-10-6-25)33-23(13-18)30-7-8-34/h2-4,11-15,34,36H,5-10H2,1H3,(H,30,33)(H,32,35)
InChIKeyHWMIXQLMBMUUDN-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.13
Rot. Bonds7

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

N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609383) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609383
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-21(14-20(15-31-16)32-24(35)17-3-2-4-19(11-17)26(27,28)29)18-12-22(25(36)5-9-37-10-6-25)33-23(13-18)30-7-8-34/h2-4,11-15,34,36H,5-10H2,1H3,(H,30,33)(H,32,35)
InChIKeyHWMIXQLMBMUUDN-UHFFFAOYSA-N
XLogP4.13
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609383) is N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-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(C2(O)CCOCC2)c1.
What is the InChIKey of N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HWMIXQLMBMUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16-21(14-20(15-31-16)32-24(35)17-3-2-4-19(11-17)26(27,28)29)18-12-22(25(36)5-9-37-10-6-25)33-23(13-18)30-7-8-34/h2-4,11-15,34,36H,5-10H2,1H3,(H,30,33)(H,32,35).
What are the key properties of N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).