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

C25H24F3N3O4 — CID 134609345

IUPACN-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)COC2)c1
InChIInChI=1S/C25H24F3N3O4/c1-15-5-6-19(30-23(33)16-3-2-4-18(9-16)25(26,27)28)12-20(15)17-10-21(24(34)13-35-14-24)31-22(11-17)29-7-8-32/h2-6,9-12,32,34H,7-8,13-14H2,1H3,(H,29,31)(H,30,33)
InChIKeyBDVMXUDSQHURFK-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.95
Rot. Bonds7

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

N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609345) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134609345
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC NameN-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)COC2)c1
InChIInChI=1S/C25H24F3N3O4/c1-15-5-6-19(30-23(33)16-3-2-4-18(9-16)25(26,27)28)12-20(15)17-10-21(24(34)13-35-14-24)31-22(11-17)29-7-8-32/h2-6,9-12,32,34H,7-8,13-14H2,1H3,(H,29,31)(H,30,33)
InChIKeyBDVMXUDSQHURFK-UHFFFAOYSA-N
XLogP3.95
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 134609345) is N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2(O)COC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BDVMXUDSQHURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-15-5-6-19(30-23(33)16-3-2-4-18(9-16)25(26,27)28)12-20(15)17-10-21(24(34)13-35-14-24)31-22(11-17)29-7-8-32/h2-6,9-12,32,34H,7-8,13-14H2,1H3,(H,29,31)(H,30,33).
What are the key properties of N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(2-hydroxyethylamino)-6-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 487.48 g/mol, XLogP of 3.95, 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-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).