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

C27H28F3N3O4 — CID 134609501

IUPACN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35)
InChIKeyDKCVTJBBGDEEMG-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.73
Rot. Bonds7

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

N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609501) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134609501
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC NameN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35)
InChIKeyDKCVTJBBGDEEMG-UHFFFAOYSA-N
XLogP4.73
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86297089
N-[3-(2-amino-6-morpholin-4-ylpyridin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86297477
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)pyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86297890
4-(hydroxymethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86298091
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86298302
N-(3-(2-((1,3-dihydroxypropan-2-yl)amino)-6-morpholinopyrimidin-4-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 90408838
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90457129
3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]benzamide
CID 90461305
3-(difluoromethyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]benzamide
CID 90461531
N-[3-[2-[(2-hydroxy-2-methylpropyl)amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 117609666
N-[3-[2-(2-hydroxypropanoylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 117609989
N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 90460965

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 134609501) is N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DKCVTJBBGDEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-17-5-6-21(32-25(35)18-3-2-4-20(13-18)27(28,29)30)16-22(17)19-14-23(26(36)7-11-37-12-8-26)33-24(15-19)31-9-10-34/h2-6,13-16,34,36H,7-12H2,1H3,(H,31,33)(H,32,35).
What are the key properties of N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 515.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).