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

C25H16ClF3N4O3 — CID 67246204

IUPAC[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-35-16-6-7-19-17(10-16)21(22(34)20-11-31-24(36-20)18-8-9-30-13-32-18)23(25(27,28)29)33(19)12-14-2-4-15(26)5-3-14/h2-11,13H,12H2,1H3
InChIKeyUGIYRLJRFAEDBI-UHFFFAOYSA-N
MW512.88 g/mol
LogP6.05
Rot. Bonds6

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

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67246204) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
PubChem CID67246204
Molecular FormulaC25H16ClF3N4O3
Molecular Weight512.88 g/mol
Exact Mass512.09
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-35-16-6-7-19-17(10-16)21(22(34)20-11-31-24(36-20)18-8-9-30-13-32-18)23(25(27,28)29)33(19)12-14-2-4-15(26)5-3-14/h2-11,13H,12H2,1H3
InChIKeyUGIYRLJRFAEDBI-UHFFFAOYSA-N
XLogP6.05
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 68283995
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CID 118323718
CID 118323718
CID 118324767
CID 118324767
CID 118324786
CID 118324786
CID 118324795
CID 118324795
CID 118324811
CID 118324811
CID 118324841
CID 118324841
CID 118324843
CID 118324843
CID 118324898
CID 118324898
CID 137488253
CID 137488253

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (CID 67246204) is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is COc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is UGIYRLJRFAEDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c1-35-16-6-7-19-17(10-16)21(22(34)20-11-31-24(36-20)18-8-9-30-13-32-18)23(25(27,28)29)33(19)12-14-2-4-15(26)5-3-14/h2-11,13H,12H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 512.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67246204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).