3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole

C21H17F3N2O3 — CID 163652982

IUPAC3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole
SMILESCc1cccnc1COc1noc2ccc(C3C=CC(OC(F)(F)F)=CC3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-4,6-11,14H,5,12H2,1H3
InChIKeyINUSOYVPNLHPSK-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.57
Rot. Bonds5

About 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole

3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole (PubChem CID 163652982) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole
PubChem CID163652982
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole
SMILESCc1cccnc1COc1noc2ccc(C3C=CC(OC(F)(F)F)=CC3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-4,6-11,14H,5,12H2,1H3
InChIKeyINUSOYVPNLHPSK-UHFFFAOYSA-N
XLogP5.57
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole 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 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole (CID 163652982) is 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole is Cc1cccnc1COc1noc2ccc(C3C=CC(OC(F)(F)F)=CC3)cc12.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole?
The InChIKey is INUSOYVPNLHPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-4,6-11,14H,5,12H2,1H3.
What are the key properties of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole?
3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole has a molecular weight of 402.37 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 163652982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).