1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one

C29H22F3N3O4S — CID 147284612

IUPAC1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C29H22F3N3O4S/c30-29(31,32)23-9-13-26(39-19-21-4-2-1-3-5-21)27(16-23)40(37,38)24-10-6-20(7-11-24)8-12-25(36)22-17-34-28-33-14-15-35(28)18-22/h1-7,9-11,13-18H,8,12,19H2
InChIKeyCSZHWYXQCMHEBA-UHFFFAOYSA-N
MW565.57 g/mol
LogP5.98
Rot. Bonds9

About 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one

1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one (PubChem CID 147284612) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
PubChem CID147284612
Molecular FormulaC29H22F3N3O4S
Molecular Weight565.57 g/mol
Exact Mass565.13
IUPAC Name1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C29H22F3N3O4S/c30-29(31,32)23-9-13-26(39-19-21-4-2-1-3-5-21)27(16-23)40(37,38)24-10-6-20(7-11-24)8-12-25(36)22-17-34-28-33-14-15-35(28)18-22/h1-7,9-11,13-18H,8,12,19H2
InChIKeyCSZHWYXQCMHEBA-UHFFFAOYSA-N
XLogP5.98
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The IUPAC name of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one (CID 147284612) is 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one is O=C(CCc1ccc(S(=O)(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1)c1cnc2nccn2c1.
What is the InChIKey of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The InChIKey is CSZHWYXQCMHEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c30-29(31,32)23-9-13-26(39-19-21-4-2-1-3-5-21)27(16-23)40(37,38)24-10-6-20(7-11-24)8-12-25(36)22-17-34-28-33-14-15-35(28)18-22/h1-7,9-11,13-18H,8,12,19H2.
What are the key properties of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one has a molecular weight of 565.57 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one is sourced from PubChem (CID 147284612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).