[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone

C24H13Cl2F3N4O3 — CID 67243105

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
SMILESO=C(c1ncc(-c2ccncn2)o1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(O)cc12
InChIInChI=1S/C24H13Cl2F3N4O3/c25-13-2-1-12(16(26)7-13)10-33-18-4-3-14(34)8-15(18)20(22(33)24(27,28)29)21(35)23-31-9-19(36-23)17-5-6-30-11-32-17/h1-9,11,34H,10H2
InChIKeyYIGGZPKZBGRCGM-UHFFFAOYSA-N
MW533.29 g/mol
LogP6.40
Rot. Bonds5

About [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone

[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone (PubChem CID 67243105) has the molecular formula C24H13Cl2F3N4O3 and a molecular weight of 533.29 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
PubChem CID67243105
Molecular FormulaC24H13Cl2F3N4O3
Molecular Weight533.29 g/mol
Exact Mass532.03
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
SMILESO=C(c1ncc(-c2ccncn2)o1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(O)cc12
InChIInChI=1S/C24H13Cl2F3N4O3/c25-13-2-1-12(16(26)7-13)10-33-18-4-3-14(34)8-15(18)20(22(33)24(27,28)29)21(35)23-31-9-19(36-23)17-5-6-30-11-32-17/h1-9,11,34H,10H2
InChIKeyYIGGZPKZBGRCGM-UHFFFAOYSA-N
XLogP6.40
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.29
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone (CID 67243105) is [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone is O=C(c1ncc(-c2ccncn2)o1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(O)cc12.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
The InChIKey is YIGGZPKZBGRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F3N4O3/c25-13-2-1-12(16(26)7-13)10-33-18-4-3-14(34)8-15(18)20(22(33)24(27,28)29)21(35)23-31-9-19(36-23)17-5-6-30-11-32-17/h1-9,11,34H,10H2.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone has a molecular weight of 533.29 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67243105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).