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

C26H27F3N4O4 — CID 134609429

IUPACN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-2-3-19(32-24(35)21-14-18(4-7-30-21)26(27,28)29)15-20(16)17-12-22(25(36)5-10-37-11-6-25)33-23(13-17)31-8-9-34/h2-4,7,12-15,34,36H,5-6,8-11H2,1H3,(H,31,33)(H,32,35)
InChIKeyMDZPRWYSFIBBHB-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.13
Rot. Bonds7

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

N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609429) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609429
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(NCCO)nc(C2(O)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-2-3-19(32-24(35)21-14-18(4-7-30-21)26(27,28)29)15-20(16)17-12-22(25(36)5-10-37-11-6-25)33-23(13-17)31-8-9-34/h2-4,7,12-15,34,36H,5-6,8-11H2,1H3,(H,31,33)(H,32,35)
InChIKeyMDZPRWYSFIBBHB-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-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609429) is N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)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]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MDZPRWYSFIBBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16-2-3-19(32-24(35)21-14-18(4-7-30-21)26(27,28)29)15-20(16)17-12-22(25(36)5-10-37-11-6-25)33-23(13-17)31-8-9-34/h2-4,7,12-15,34,36H,5-6,8-11H2,1H3,(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]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide 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-[3-[2-(2-hydroxyethylamino)-6-(4-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).