5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

C30H25F3N4O3S — CID 90446993

IUPAC5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1
InChIInChI=1S/C30H25F3N4O3S/c1-17-35-26(30(31,32)33)16-37(17)25-12-11-21(20-6-4-7-22(14-20)41(3,38)39)15-24(25)28-29(40-18(2)36-28)23-8-5-13-34-27(23)19-9-10-19/h4-8,11-16,19H,9-10H2,1-3H3
InChIKeyZDHHVEWFNQHHGI-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.17
Rot. Bonds6

About 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90446993) has the molecular formula C30H25F3N4O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
PubChem CID90446993
Molecular FormulaC30H25F3N4O3S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Name5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1
InChIInChI=1S/C30H25F3N4O3S/c1-17-35-26(30(31,32)33)16-37(17)25-12-11-21(20-6-4-7-22(14-20)41(3,38)39)15-24(25)28-29(40-18(2)36-28)23-8-5-13-34-27(23)19-9-10-19/h4-8,11-16,19H,9-10H2,1-3H3
InChIKeyZDHHVEWFNQHHGI-UHFFFAOYSA-N
XLogP7.17
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90446993) is 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1.
What is the InChIKey of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is ZDHHVEWFNQHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3S/c1-17-35-26(30(31,32)33)16-37(17)25-12-11-21(20-6-4-7-22(14-20)41(3,38)39)15-24(25)28-29(40-18(2)36-28)23-8-5-13-34-27(23)19-9-10-19/h4-8,11-16,19H,9-10H2,1-3H3.
What are the key properties of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 578.62 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90446993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).