[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone

C24H15ClF3N5O3 — CID 67244453

IUPAC[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N5O3/c1-35-15-6-7-18-16(10-15)19(20(34)23-31-22(32-36-23)17-8-9-29-12-30-17)21(24(26,27)28)33(18)11-13-2-4-14(25)5-3-13/h2-10,12H,11H2,1H3
InChIKeyLSXRKTDQYMDYTI-UHFFFAOYSA-N
MW513.86 g/mol
LogP5.44
Rot. Bonds6

About [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 67244453) has the molecular formula C24H15ClF3N5O3 and a molecular weight of 513.86 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID67244453
Molecular FormulaC24H15ClF3N5O3
Molecular Weight513.86 g/mol
Exact Mass513.08
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N5O3/c1-35-15-6-7-18-16(10-15)19(20(34)23-31-22(32-36-23)17-8-9-29-12-30-17)21(24(26,27)28)33(18)11-13-2-4-14(25)5-3-13/h2-10,12H,11H2,1H3
InChIKeyLSXRKTDQYMDYTI-UHFFFAOYSA-N
XLogP5.44
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244712
[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244935
[5-chloro-1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 90838043
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67243743
[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 24969528
[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 91161999
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67246558
[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3,4-oxadiazol-2-yl)methanone
CID 67244722
[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
CID 67244996
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
CID 67245410
5-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 172839974
[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)methanone
CID 67247271

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (CID 67244453) is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is COc1ccc2c(c1)c(C(=O)c1nc(-c3ccncn3)no1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is LSXRKTDQYMDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O3/c1-35-15-6-7-18-16(10-15)19(20(34)23-31-22(32-36-23)17-8-9-29-12-30-17)21(24(26,27)28)33(18)11-13-2-4-14(25)5-3-13/h2-10,12H,11H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 513.86 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 67244453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).