2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C24H19F3N2O5S2 — CID 168854035

IUPAC2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H19F3N2O5S2/c1-2-35(30,31)21-11-17(16-7-5-15(6-8-16)14-3-4-14)13-28-22(21)23-29-19-12-18(9-10-20(19)34-23)36(32,33)24(25,26)27/h5-14H,2-4H2,1H3
InChIKeyPQVJKFNEHYMMGS-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.52
Rot. Bonds6

About 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 168854035) has the molecular formula C24H19F3N2O5S2 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID168854035
Molecular FormulaC24H19F3N2O5S2
Molecular Weight536.55 g/mol
Exact Mass536.07
IUPAC Name2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H19F3N2O5S2/c1-2-35(30,31)21-11-17(16-7-5-15(6-8-16)14-3-4-14)13-28-22(21)23-29-19-12-18(9-10-20(19)34-23)36(32,33)24(25,26)27/h5-14H,2-4H2,1H3
InChIKeyPQVJKFNEHYMMGS-UHFFFAOYSA-N
XLogP5.52
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
CID 167506667
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
CID 178166371
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038781
1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 178157418
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 167506556
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-ethyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168853948
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,3]oxazolo[5,4-b]pyridine
CID 90268447
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 168854035) is 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1cc(-c2ccc(C3CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is PQVJKFNEHYMMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S2/c1-2-35(30,31)21-11-17(16-7-5-15(6-8-16)14-3-4-14)13-28-22(21)23-29-19-12-18(9-10-20(19)34-23)36(32,33)24(25,26)27/h5-14H,2-4H2,1H3.
What are the key properties of 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 536.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 168854035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).