[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

[1-[(4-Chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 44589229
(2S,4R)-1-{2-[3-Acetyl-5-(pyrimidin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283995
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71009321
3-acctyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl pyrimidin-2-ylmethylcarbamate
CID 118323718
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324767
(2S,4R)-1-(2-(3-acetyl-5-(5-fluoropyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324786
(2S,4R)-1-(2-(3-acetyl-5-(5-bromopyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324795
(2S,4R)-1-(2-(3-acetyl-5-(2-cyanopyrimidin-5-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324811
(2S,4R)-1-(2-(3-acetyl-5-(5-methylpyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324841
(2S,4R)-1-(2-(3-acetyl-5-(2-chloropyrimidin-5-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324843
(2S,4R)-1-(2-(3-acetyl-5-(5-(trifluoromethyl)pyrimidin-2-yloxy)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118324898
(2S,4R)-1-[2-[3-acetyl-5-(5-chloropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
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).