3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine

C24H26F3N3O — CID 134379201

IUPAC3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine
SMILESCCCc1ncc(C2=C(C)CCC(c3ccnc(C(F)(F)F)c3)=C2)cc1N1CCOC1
InChIInChI=1S/C24H26F3N3O/c1-3-4-21-22(30-9-10-31-15-30)12-19(14-29-21)20-11-17(6-5-16(20)2)18-7-8-28-23(13-18)24(25,26)27/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyRLVIIPSCEQYZMD-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.89
Rot. Bonds5

About 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine

3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine (PubChem CID 134379201) has the molecular formula C24H26F3N3O and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine.

Molecular Properties

Compound Name3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine
PubChem CID134379201
Molecular FormulaC24H26F3N3O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine
SMILESCCCc1ncc(C2=C(C)CCC(c3ccnc(C(F)(F)F)c3)=C2)cc1N1CCOC1
InChIInChI=1S/C24H26F3N3O/c1-3-4-21-22(30-9-10-31-15-30)12-19(14-29-21)20-11-17(6-5-16(20)2)18-7-8-28-23(13-18)24(25,26)27/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyRLVIIPSCEQYZMD-UHFFFAOYSA-N
XLogP5.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine?
The IUPAC name of 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine (CID 134379201) is 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine.
What is the SMILES notation for 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine?
The canonical SMILES for 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine is CCCc1ncc(C2=C(C)CCC(c3ccnc(C(F)(F)F)c3)=C2)cc1N1CCOC1.
What is the InChIKey of 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine?
The InChIKey is RLVIIPSCEQYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O/c1-3-4-21-22(30-9-10-31-15-30)12-19(14-29-21)20-11-17(6-5-16(20)2)18-7-8-28-23(13-18)24(25,26)27/h7-8,11-14H,3-6,9-10,15H2,1-2H3.
What are the key properties of 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine?
3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine has a molecular weight of 429.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]cyclohexa-1,5-dien-1-yl]-2-propyl-3-pyridinyl]-1,3-oxazolidine is sourced from PubChem (CID 134379201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).