N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H27F3N2O5 — CID 134609456

IUPACN-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1
InChIInChI=1S/C28H27F3N2O5/c1-17-5-6-21(33-25(34)18-3-2-4-20(11-18)28(29,30)31)13-23(17)19-12-24(27(35)15-37-16-27)26(32-14-19)38-22-7-9-36-10-8-22/h2-6,11-14,22,35H,7-10,15-16H2,1H3,(H,33,34)
InChIKeyDTHMVQCNWFKXRR-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.10
Rot. Bonds6

About N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609456) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134609456
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC NameN-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1
InChIInChI=1S/C28H27F3N2O5/c1-17-5-6-21(33-25(34)18-3-2-4-20(11-18)28(29,30)31)13-23(17)19-12-24(27(35)15-37-16-27)26(32-14-19)38-22-7-9-36-10-8-22/h2-6,11-14,22,35H,7-10,15-16H2,1H3,(H,33,34)
InChIKeyDTHMVQCNWFKXRR-UHFFFAOYSA-N
XLogP5.10
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 134609456) is N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1.
What is the InChIKey of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DTHMVQCNWFKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-17-5-6-21(33-25(34)18-3-2-4-20(11-18)28(29,30)31)13-23(17)19-12-24(27(35)15-37-16-27)26(32-14-19)38-22-7-9-36-10-8-22/h2-6,11-14,22,35H,7-10,15-16H2,1H3,(H,33,34).
What are the key properties of N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).