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

C27H26F3N3O5 — CID 134609612

IUPACN-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1
InChIInChI=1S/C27H26F3N3O5/c1-16-22(11-20(13-31-16)33-24(34)17-3-2-4-19(9-17)27(28,29)30)18-10-23(26(35)14-37-15-26)25(32-12-18)38-21-5-7-36-8-6-21/h2-4,9-13,21,35H,5-8,14-15H2,1H3,(H,33,34)
InChIKeyDVAKMKMLSJUNTG-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.50
Rot. Bonds6

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

N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609612) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609612
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC NameN-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1
InChIInChI=1S/C27H26F3N3O5/c1-16-22(11-20(13-31-16)33-24(34)17-3-2-4-19(9-17)27(28,29)30)18-10-23(26(35)14-37-15-26)25(32-12-18)38-21-5-7-36-8-6-21/h2-4,9-13,21,35H,5-8,14-15H2,1H3,(H,33,34)
InChIKeyDVAKMKMLSJUNTG-UHFFFAOYSA-N
XLogP4.50
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609612) is N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(C2(O)COC2)c1.
What is the InChIKey of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DVAKMKMLSJUNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-16-22(11-20(13-31-16)33-24(34)17-3-2-4-19(9-17)27(28,29)30)18-10-23(26(35)14-37-15-26)25(32-12-18)38-21-5-7-36-8-6-21/h2-4,9-13,21,35H,5-8,14-15H2,1H3,(H,33,34).
What are the key properties of N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 529.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(3-hydroxyoxetan-3-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).