5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

C31H29F3N2O — CID 156665435

IUPAC5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILES[2H]C([2H])(c1nc2cc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)ccc2o1)C(C)(C)C(F)(F)F
InChIInChI=1S/C31H29F3N2O/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)25-16-20(12-13-35-25)19-10-11-27-26(17-19)36-28(37-27)18-30(4,5)31(32,33)34/h6-17H,18H2,1-5H3/i18D2
InChIKeyZLJUGZNYUWKOPB-CPLZMPMBSA-N
MW504.59 g/mol
LogP9.14
Rot. Bonds4

About 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 156665435) has the molecular formula C31H29F3N2O and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID156665435
Molecular FormulaC31H29F3N2O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILES[2H]C([2H])(c1nc2cc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)ccc2o1)C(C)(C)C(F)(F)F
InChIInChI=1S/C31H29F3N2O/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)25-16-20(12-13-35-25)19-10-11-27-26(17-19)36-28(37-27)18-30(4,5)31(32,33)34/h6-17H,18H2,1-5H3/i18D2
InChIKeyZLJUGZNYUWKOPB-CPLZMPMBSA-N
XLogP9.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

[4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]phenyl]-trimethylgermane
CID 171764449
[2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1-benzofuran-5-yl]-trimethylgermane
CID 168743775
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-5-yl]pyridine
CID 171741679
7-(4-tert-butylnaphthalen-2-yl)-3-deuterio-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660650
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
3-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]furo[3,2-b]pyridine
CID 171741540
2-(4-tert-butylnaphthalen-2-yl)-4-(7,7-difluoro-6,8-dihydro-5H-naphthalen-2-yl)pyridine
CID 165383632
7-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741407
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741873
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-4-yl]pyridine
CID 171741293
7-(4-tert-butylnaphthalen-2-yl)-4-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660578

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (CID 156665435) is 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is [2H]C([2H])(c1nc2cc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)ccc2o1)C(C)(C)C(F)(F)F.
What is the InChIKey of 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is ZLJUGZNYUWKOPB-CPLZMPMBSA-N. The full InChI is InChI=1S/C31H29F3N2O/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)25-16-20(12-13-35-25)19-10-11-27-26(17-19)36-28(37-27)18-30(4,5)31(32,33)34/h6-17H,18H2,1-5H3/i18D2.
What are the key properties of 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 504.59 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 156665435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).