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

C27H28F3N3O5 — CID 135139017

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
SMILESCc1ccc(NC(=O)C2=CC(C(F)(F)F)=CNC3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-15-2-3-19(32-25(35)21-12-18(27(28,29)30)14-31-26-24(21)38-26)13-20(15)17-10-22(16-4-7-36-8-5-16)33-23(11-17)37-9-6-34/h2-3,10-14,16,24,26,31,34H,4-9H2,1H3,(H,32,35)
InChIKeyWXHKCFDWCBHZMF-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.96
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-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]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide (PubChem CID 135139017) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-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]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
PubChem CID135139017
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
SMILESCc1ccc(NC(=O)C2=CC(C(F)(F)F)=CNC3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-15-2-3-19(32-25(35)21-12-18(27(28,29)30)14-31-26-24(21)38-26)13-20(15)17-10-22(16-4-7-36-8-5-16)33-23(11-17)37-9-6-34/h2-3,10-14,16,24,26,31,34H,4-9H2,1H3,(H,32,35)
InChIKeyWXHKCFDWCBHZMF-UHFFFAOYSA-N
XLogP3.96
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
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]-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]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide (CID 135139017) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-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]-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]-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)=CNC3OC23)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide?
The InChIKey is WXHKCFDWCBHZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-15-2-3-19(32-25(35)21-12-18(27(28,29)30)14-31-26-24(21)38-26)13-20(15)17-10-22(16-4-7-36-8-5-16)33-23(11-17)37-9-6-34/h2-3,10-14,16,24,26,31,34H,4-9H2,1H3,(H,32,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-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]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 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]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide is sourced from PubChem (CID 135139017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).