2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

C30H21F6N3O2 — CID 122599656

IUPAC2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1cccc(-c2ccc(-n3ccc(C(F)(F)F)n3)c(-c3oc(C4CC4)nc3-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C30H21F6N3O2/c1-17-3-2-4-20(15-17)21-9-12-24(39-14-13-25(38-39)29(31,32)33)23(16-21)27-26(37-28(40-27)19-5-6-19)18-7-10-22(11-8-18)41-30(34,35)36/h2-4,7-16,19H,5-6H2,1H3
InChIKeyVCTUCXSZHITVDT-UHFFFAOYSA-N
MW569.51 g/mol
LogP8.96
Rot. Bonds6

About 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 122599656) has the molecular formula C30H21F6N3O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
PubChem CID122599656
Molecular FormulaC30H21F6N3O2
Molecular Weight569.51 g/mol
Exact Mass569.15
IUPAC Name2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1cccc(-c2ccc(-n3ccc(C(F)(F)F)n3)c(-c3oc(C4CC4)nc3-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C30H21F6N3O2/c1-17-3-2-4-20(15-17)21-9-12-24(39-14-13-25(38-39)29(31,32)33)23(16-21)27-26(37-28(40-27)19-5-6-19)18-7-10-22(11-8-18)41-30(34,35)36/h2-4,7-16,19H,5-6H2,1H3
InChIKeyVCTUCXSZHITVDT-UHFFFAOYSA-N
XLogP8.96
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[2-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluoro-6-methylphenyl]methanol
CID 122599692
methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate
CID 122586010
N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide
CID 122586001
1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile
CID 122599637
2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447031
1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
CID 122599638
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
CID 90462851
N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
CID 122599727
5-[5-bromo-2-(3-methoxypyrazol-1-yl)phenyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole;[1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]methanol;methane
CID 161445601
4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
CID 122586002
2-methyl-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[3-(sulfamoylamino)phenyl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 135260178
2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
CID 122628042

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 122599656) is 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1cccc(-c2ccc(-n3ccc(C(F)(F)F)n3)c(-c3oc(C4CC4)nc3-c3ccc(OC(F)(F)F)cc3)c2)c1.
What is the InChIKey of 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The InChIKey is VCTUCXSZHITVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F6N3O2/c1-17-3-2-4-20(15-17)21-9-12-24(39-14-13-25(38-39)29(31,32)33)23(16-21)27-26(37-28(40-27)19-5-6-19)18-7-10-22(11-8-18)41-30(34,35)36/h2-4,7-16,19H,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 569.51 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 122599656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).