N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide

C28H30F3N3O5 — CID 135139035

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
SMILESCc1ccc(NC(=O)C2=CC(C(F)(F)F)=CN(C)C3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C28H30F3N3O5/c1-16-3-4-20(32-26(36)22-13-19(28(29,30)31)15-34(2)27-25(22)39-27)14-21(16)18-11-23(17-5-8-37-9-6-17)33-24(12-18)38-10-7-35/h3-4,11-15,17,25,27,35H,5-10H2,1-2H3,(H,32,36)
InChIKeyPNSGAOBTHFDFJF-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.30
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide (PubChem CID 135139035) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
PubChem CID135139035
Molecular FormulaC28H30F3N3O5
Molecular Weight545.56 g/mol
Exact Mass545.21
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
SMILESCc1ccc(NC(=O)C2=CC(C(F)(F)F)=CN(C)C3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C28H30F3N3O5/c1-16-3-4-20(32-26(36)22-13-19(28(29,30)31)15-34(2)27-25(22)39-27)14-21(16)18-11-23(17-5-8-37-9-6-17)33-24(12-18)38-10-7-35/h3-4,11-15,17,25,27,35H,5-10H2,1-2H3,(H,32,36)
InChIKeyPNSGAOBTHFDFJF-UHFFFAOYSA-N
XLogP4.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide (CID 135139035) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide is Cc1ccc(NC(=O)C2=CC(C(F)(F)F)=CN(C)C3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide?
The InChIKey is PNSGAOBTHFDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-16-3-4-20(32-26(36)22-13-19(28(29,30)31)15-34(2)27-25(22)39-27)14-21(16)18-11-23(17-5-8-37-9-6-17)33-24(12-18)38-10-7-35/h3-4,11-15,17,25,27,35H,5-10H2,1-2H3,(H,32,36).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide is sourced from PubChem (CID 135139035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).